B-IncStrDB ID: 2942E0h9ZW Entry date: 2010-11-08 Last revision: 2021-12-08
Structural Formula Sum: Au0.5 Cu0.5 [ Help ]
a: 3.956(3) Å [ Help ]
b: 3.972(2) Å [ Help ]
c: 3.976(2) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
Wave vector id | q_x | q_y | q_z |
---|---|---|---|
1 | 0 | 0.1 | 0 |
Crystal system: orthorhombic [ Help ]
Superspace group name (ITC): Fmmm(1β0)000 [ Help ]
Superspace group name (WJJ): L:Fmmm:(1-11) [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
Operation code | Operation in algebraic form |
---|---|
1 | x1,x2,x3,x4 |
2 | -x1,-x2,x3,-x4 |
3 | -x1,x2,-x3,-2x1+x4 |
4 | x1,-x2,-x3,2x1-x4 |
5 | -x1,-x2,-x3,-x4 |
6 | x1,x2,-x3,x4 |
7 | x1,-x2,x3,2x1-x4 |
8 | -x1,x2,x3,-2x1+x4 |
9 | x1+1/2,x2+1/2,x3,x4 |
10 | -x1+1/2,-x2+1/2,x3,-x4 |
11 | -x1+1/2,x2+1/2,-x3,-2x1+x4 |
12 | x1+1/2,-x2+1/2,-x3,2x1-x4 |
13 | -x1+1/2,-x2+1/2,-x3,-x4 |
14 | x1+1/2,x2+1/2,-x3,x4 |
15 | x1+1/2,-x2+1/2,x3,2x1-x4 |
16 | -x1+1/2,x2+1/2,x3,-2x1+x4 |
17 | x1+1/2,x2,x3+1/2,x4 |
18 | -x1+1/2,-x2,x3+1/2,-x4 |
19 | -x1+1/2,x2,-x3+1/2,-2x1+x4 |
20 | x1+1/2,-x2,-x3+1/2,2x1-x4 |
21 | -x1+1/2,-x2,-x3+1/2,-x4 |
22 | x1+1/2,x2,-x3+1/2,x4 |
23 | x1+1/2,-x2,x3+1/2,2x1-x4 |
24 | -x1+1/2,x2,x3+1/2,-2x1+x4 |
25 | x1,x2+1/2,x3+1/2,x4 |
26 | -x1,-x2+1/2,x3+1/2,-x4 |
27 | -x1,x2+1/2,-x3+1/2,-2x1+x4 |
28 | x1,-x2+1/2,-x3+1/2,2x1-x4 |
29 | -x1,-x2+1/2,-x3+1/2,-x4 |
30 | x1,x2+1/2,-x3+1/2,x4 |
31 | x1,-x2+1/2,x3+1/2,2x1-x4 |
32 | -x1,x2+1/2,x3+1/2,-2x1+x4 |
R(obs): 0.096 [ Help ]
Average Structure: (Show/hide table) [ Help ]
Atom site label | Occupancy | Symmetry multiplicity | x | y | z | Uiso/equiv | ADP type |
---|---|---|---|---|---|---|---|
Cu | 0.5 | 8 | 0.25 | 0.25 | 0 | 0.062(6) | Uiso |
Au | 0.5 | 8 | 0.25 | 0.25 | 0 | 0.062(6) | Uiso |
Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]
Wave vector code | q_x | q_y | q_z |
---|---|---|---|
1 | 0 | 0.1 | 0 |
2 | 0 | 0.2 | 0 |
3 | 0 | 0.3 | 0 |
4 | 0 | 0.4 | 0 |
5 | 0 | 0.5 | 0 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
Modulation code | Atom site label | Displacement axis | Wave vector code |
---|---|---|---|
Cuy1 | Cu | y | 1 |
Cuy2 | Cu | y | 2 |
Cuy3 | Cu | y | 3 |
Cuy4 | Cu | y | 4 |
Cuy5 | Cu | y | 5 |
Auy1 | Au | y | 1 |
Auy2 | Au | y | 2 |
Auy3 | Au | y | 3 |
Auy4 | Au | y | 4 |
Auy5 | Au | y | 5 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
Modulation code | Sine coefficient | Cosine coefficient |
---|---|---|
Cuy1 | -0.0088(14) | 0 |
Cuy2 | 0.0011(17) | 0 |
Cuy3 | 0.0040(16) | 0 |
Cuy4 | 0.0027(15) | 0 |
Cuy5 | 0.0006(12) | 0 |
Auy1 | -0.0088(14) | 0 |
Auy2 | 0.0011(17) | 0 |
Auy3 | 0.0040(16) | 0 |
Auy4 | 0.0027(15) | 0 |
Auy5 | 0.0006(12) | 0 |
Definition of the occupation Fourier series: (Show/hide table) [ Help ]
Modulation code | Atom site label | Wave vector code |
---|---|---|
Cuo1 | Cu | 1 |
Cuo2 | Cu | 2 |
Cuo3 | Cu | 3 |
Cuo4 | Cu | 4 |
Cuo5 | Cu | 5 |
Auo1 | Au | 1 |
Auo2 | Au | 2 |
Auo3 | Au | 3 |
Auo4 | Au | 4 |
Auo5 | Au | 5 |
Occupation Fourier coefficients: (Show/hide table) [ Help ]
Modulation code | Sine coefficient | Cosine coefficient |
---|---|---|
Cuo1 | 0 | 0.62(2) |
Cuo2 | 0 | -0.03(1) |
Cuo3 | 0 | -0.23(2) |
Cuo4 | 0 | 0.00(1) |
Cuo5 | 0 | 0.09(1) |
Auo1 | 0 | -0.62(2) |
Auo2 | 0 | 0.03(1) |
Auo3 | 0 | 0.23(2) |
Auo4 | 0 | -0.00(1) |
Auo5 | 0 | -0.09(1) |
Definition of the ADP Fourier series: (Show/hide table) [ Help ]
Modulation code | Atom site label | Tensor element | Wave vector code |
---|---|---|---|
CuU1 | Cu | Uiso | 1 |
CuU2 | Cu | Uiso | 2 |
CuU3 | Cu | Uiso | 3 |
CuU4 | Cu | Uiso | 4 |
CuU5 | Cu | Uiso | 5 |
AuU1 | Au | Uiso | 1 |
AuU2 | Au | Uiso | 2 |
AuU3 | Au | Uiso | 3 |
AuU4 | Au | Uiso | 4 |
AuU5 | Au | Uiso | 5 |
ADP Fourier coefficients: (Show/hide table) [ Help ]
Modulation code | Sine coefficient | Cosine coefficient |
---|---|---|
CuU1 | 0 | 0.052(11) |
CuU2 | 0 | 0.033(9) |
CuU3 | 0 | 0.023(9) |
CuU4 | 0 | 0.003(8) |
CuU5 | 0 | -0.007(5) |
AuU1 | 0 | 0.052(11) |
AuU2 | 0 | 0.033(9) |
AuU3 | 0 | 0.023(9) |
AuU4 | 0 | 0.003(8) |
AuU5 | 0 | -0.007(5) |