Navigation

HEAS Data Platform · Materials Science Database

Cs12Au5O2

Alexandria ALEX

Alex-ID: agm005643291 · Space group: C2/m (#12)

Basic Information

Formula
Cs12Au5O2
Alex-ID
agm005643291
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
981.38
ų
Cell a
9.1617
Å
Cell b
10.8629
Å
Cell c
11.3701
Å
α angle
105.34
°
β angle
90.00
°
γ angle
114.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs12Au5O2
Cs
12.00 · 63.2%
Au
5.00 · 26.3%
O
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0288
eV/atom
Formation energy
-0.5580
eV/atom
Corrected total energy
-47.1825
eV
Raw total energy
-45.7779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
13.2633
Total magnetisation
0.9633
μB

Additional Information

Prototype ID

A2B5C12_285_spg12

Decomposition

Cs6Au4O Cs5Au4 Cs3O

Computed at

2023-06-26 03:25:41.277957

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: agm005643291).

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 agm005643291
data_agm005643291
_cell_length_a     9.16173
_cell_length_b     10.86288
_cell_length_c     11.37007
_cell_angle_alpha  105.34479
_cell_angle_beta   90.00000
_cell_angle_gamma  114.94192
_cell_volume       981.37659
_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 0.00061 0.00121 0.17189 1.00000
  Cs2 Cs 0.10727 0.69684 0.92507 1.00000
  Cs3 Cs 0.58957 0.69684 0.92507 1.00000
  Cs4 Cs 0.10269 0.69939 0.42425 1.00000
  Cs5 Cs 0.59670 0.69939 0.42425 1.00000
  Cs6 Cs 0.49891 0.99782 0.82495 1.00000
  Cs7 Cs 0.50109 0.00218 0.17505 1.00000
  Cs8 Cs 0.89731 0.30061 0.57575 1.00000
  Cs9 Cs 0.40330 0.30061 0.57575 1.00000
  Cs10 Cs 0.89273 0.30316 0.07493 1.00000
  Cs11 Cs 0.41043 0.30316 0.07493 1.00000
  Cs12 Cs 0.99939 0.99879 0.82811 1.00000
  Au1 Au 0.30336 0.60671 0.64917 1.00000
  Au2 Au 0.30723 0.61447 0.15592 1.00000
  Au3 Au 0.00000 0.00000 0.50000 1.00000
  Au4 Au 0.69277 0.38553 0.84408 1.00000
  Au5 Au 0.69664 0.39329 0.35083 1.00000
  O1 O 0.75406 1.00000 0.00000 1.00000
  O2 O 0.24594 0.00000 1.00000 1.00000
Get direct link