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Cs6AsAuO

Alexandria ALEX

Alex-ID: agm005079643 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula
Cs6AsAuO
Alex-ID
agm005079643
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
965.28
ų
Cell a
8.5541
Å
Cell b
8.5541
Å
Cell c
15.2325
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6AsAuO
Cs
12.00 · 66.7%
As
2.00 · 11.1%
Au
2.00 · 11.1%
O
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1009
eV/atom
Formation energy
-0.5449
eV/atom
Corrected total energy
-45.8561
eV
Raw total energy
-44.4516
eV

Electronic Structure

Indirect band gap
0.3566
eV
Direct band gap
0.3566
eV
DOS at Fermi level
3.2180
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

Cs7O Cs3O Cs2AsAu

Computed at

2022-08-10 00:47:53.264899

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: agm005079643).

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 agm005079643
data_agm005079643
_cell_length_a     8.55413
_cell_length_b     8.55413
_cell_length_c     15.23245
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       965.27799
_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 0.67220 0.62058 0.13692 1.00000
  Cs2 Cs 0.94838 0.32780 0.13692 1.00000
  Cs3 Cs 0.32780 0.94839 0.63692 1.00000
  Cs4 Cs 0.05162 0.67220 0.86308 1.00000
  Cs5 Cs 0.37942 0.32780 0.36308 1.00000
  Cs6 Cs 0.94838 0.62058 0.36308 1.00000
  Cs7 Cs 0.62058 0.94839 0.86308 1.00000
  Cs8 Cs 0.67220 0.05161 0.36308 1.00000
  Cs9 Cs 0.05162 0.37942 0.63692 1.00000
  Cs10 Cs 0.37942 0.05161 0.13692 1.00000
  Cs11 Cs 0.62058 0.67220 0.63692 1.00000
  Cs12 Cs 0.32780 0.37942 0.86308 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.33333 0.66667 0.25000 1.00000
  Au2 Au 0.66667 0.33333 0.75000 1.00000
  O1 O 0.66667 0.33333 0.25000 1.00000
  O2 O 0.33333 0.66667 0.75000 1.00000
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