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Cs12Au7O

Alexandria ALEX

Alex-ID: agm005799747 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Cs12Au7O
Alex-ID
agm005799747
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
998.34
ų
Cell a
10.3082
Å
Cell b
11.1193
Å
Cell c
11.1193
Å
α angle
69.10
°
β angle
72.00
°
γ angle
108.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs12Au7O
Cs
12.00 · 60.0%
Au
7.00 · 35.0%
O
1.00 · 5.0%

Energy & Stability

Energy above hull
0.0335
eV/atom
Formation energy
-0.4026
eV/atom
Corrected total energy
-46.2292
eV
Raw total energy
-45.5269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.8327
Total magnetisation
0.0238
μB

Additional Information

Prototype ID

AB7C12_108_spg148

Decomposition

Cs5Au4 Cs2Au Cs3O

Computed at

2023-07-16 06:35:05.695859

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: agm005799747).

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 agm005799747
data_agm005799747
_cell_length_a     10.30821
_cell_length_b     11.11928
_cell_length_c     11.11928
_cell_angle_alpha  69.09861
_cell_angle_beta   71.99987
_cell_angle_gamma  108.00014
_cell_volume       998.34152
_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 0.60795 0.30357 0.19242 1.00000
  Cs2 Cs 0.19963 0.80758 0.49599 1.00000
  Cs3 Cs 0.16325 0.13534 0.12827 1.00000
  Cs4 Cs 0.70848 0.87173 0.26360 1.00000
  Cs5 Cs 0.69562 0.49599 0.69643 1.00000
  Cs6 Cs 0.97209 0.26360 0.86466 1.00000
  Cs7 Cs 0.02791 0.73640 0.13534 1.00000
  Cs8 Cs 0.30438 0.50401 0.30357 1.00000
  Cs9 Cs 0.29152 0.12827 0.73640 1.00000
  Cs10 Cs 0.83675 0.86466 0.87173 1.00000
  Cs11 Cs 0.80037 0.19242 0.50401 1.00000
  Cs12 Cs 0.39205 0.69643 0.80758 1.00000
  Au1 Au 0.01951 0.40131 0.11257 1.00000
  Au2 Au 0.86792 0.88743 0.51388 1.00000
  Au3 Au 0.38180 0.51388 0.59869 1.00000
  Au4 Au 0.50000 0.00000 0.00000 1.00000
  Au5 Au 0.61820 0.48612 0.40131 1.00000
  Au6 Au 0.13208 0.11257 0.48612 1.00000
  Au7 Au 0.98049 0.59869 0.88743 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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