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CsIn12Au7

Alexandria ALEX

Alex-ID: agm005802158 · Space group: R-3m (#166)

Basic Information

Formula
CsIn12Au7
Alex-ID
agm005802158
Elements
3
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
498.99
ų
Cell a
8.2920
Å
Cell b
8.7822
Å
Cell c
8.7822
Å
α angle
69.43
°
β angle
71.66
°
γ angle
108.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsIn12Au7
Cs
1.00 · 5.0%
In
12.00 · 60.0%
Au
7.00 · 35.0%

Energy & Stability

Energy above hull
0.1049
eV/atom
Formation energy
-0.1219
eV/atom
Corrected total energy
-59.4721
eV
Raw total energy
-59.4721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0165
eV
DOS at Fermi level
10.4263
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_22_spg148

Decomposition

Cs4In2Au7 CsIn2Au In2Au

Computed at

2023-07-15 21:07:18.467090

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005802158).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005802158
data_agm005802158
_cell_length_a     8.29200
_cell_length_b     8.78221
_cell_length_c     8.78218
_cell_angle_alpha  69.42639
_cell_angle_beta   71.65559
_cell_angle_gamma  108.34484
_cell_volume       498.99384
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  In1 In 0.74117 0.48196 0.25920 1.00000
  In2 In 0.99963 0.74080 0.74116 1.00000
  In3 In 0.47001 0.32367 0.00016 1.00000
  In4 In 0.52982 0.99984 0.32384 1.00000
  In5 In 0.74079 0.74116 0.51804 1.00000
  In6 In 0.85366 0.32384 0.67633 1.00000
  In7 In 0.14634 0.67616 0.32367 1.00000
  In8 In 0.25921 0.25884 0.48196 1.00000
  In9 In 0.47018 0.00016 0.67616 1.00000
  In10 In 0.52999 0.67633 0.99984 1.00000
  In11 In 0.00037 0.25920 0.25884 1.00000
  In12 In 0.25883 0.51804 0.74080 1.00000
  Au1 Au 0.83192 0.34698 0.00028 1.00000
  Au2 Au 0.16780 0.99972 0.34726 1.00000
  Au3 Au 0.51506 0.34726 0.65302 1.00000
  Au4 Au 0.50000 0.00000 0.00000 1.00000
  Au5 Au 0.48494 0.65274 0.34698 1.00000
  Au6 Au 0.83220 0.00028 0.65274 1.00000
  Au7 Au 0.16808 0.65302 0.99972 1.00000
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