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Cs2Au2Se

Alexandria ALEX

Alex-ID: agm005506295 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Cs2Au2Se
Alex-ID
agm005506295
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
325.14
ų
Cell a
7.6876
Å
Cell b
7.6876
Å
Cell c
5.5017
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Au2Se
Cs
4.00 · 40.0%
Au
4.00 · 40.0%
Se
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3560
eV/atom
Formation energy
-0.3386
eV/atom
Corrected total energy
-26.9021
eV
Raw total energy
-26.9021
eV

Electronic Structure

Indirect band gap
0.4587
eV
Direct band gap
0.5460
eV
DOS at Fermi level
0.0898
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_513_spg6

Decomposition

CsAu3 Cs3AuSe2

Computed at

2023-03-20 12:53:52.275851

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: agm005506295).

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 agm005506295
data_agm005506295
_cell_length_a     7.68756
_cell_length_b     7.68756
_cell_length_c     5.50166
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       325.13979
_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 0.68514 0.18514 0.50000 1.00000
  Cs2 Cs 0.81486 0.68514 0.50000 1.00000
  Cs3 Cs 0.31486 0.81486 0.50000 1.00000
  Cs4 Cs 0.18514 0.31486 0.50000 1.00000
  Au1 Au 0.87290 0.37290 0.00000 1.00000
  Au2 Au 0.62710 0.87290 0.00000 1.00000
  Au3 Au 0.12710 0.62710 0.00000 1.00000
  Au4 Au 0.37290 0.12710 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.50000 0.50000 0.00000 1.00000
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