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Cs2As2Au

Alexandria ALEX

Alex-ID: agm005508369 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Cs2As2Au
Alex-ID
agm005508369
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
384.63
ų
Cell a
8.4266
Å
Cell b
8.4266
Å
Cell c
5.4168
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2As2Au
Cs
4.00 · 40.0%
As
4.00 · 40.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3527
eV/atom
Formation energy
-0.1376
eV/atom
Corrected total energy
-29.9549
eV
Raw total energy
-29.9549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
5.2592
Total magnetisation
1.8797
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Cs3As2Au3 Cs2AsAu Cs2As3

Computed at

2023-03-19 16:41:56.953218

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: agm005508369).

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 agm005508369
data_agm005508369
_cell_length_a     8.42663
_cell_length_b     8.42663
_cell_length_c     5.41676
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       384.63345
_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 0.70038 0.20038 0.50000 1.00000
  Cs2 Cs 0.79962 0.70038 0.50000 1.00000
  Cs3 Cs 0.29962 0.79962 0.50000 1.00000
  Cs4 Cs 0.20038 0.29962 0.50000 1.00000
  As1 As 0.90471 0.40471 0.00000 1.00000
  As2 As 0.59529 0.90471 0.00000 1.00000
  As3 As 0.09529 0.59529 0.00000 1.00000
  As4 As 0.40471 0.09529 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.50000 0.50000 0.00000 1.00000
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