Navigation

HEAS Data Platform · Materials Science Database

CsSbAu4

Alexandria ALEX

Alex-ID: agm005746232 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CsSbAu4
Alex-ID
agm005746232
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
221.80
ų
Cell a
5.2836
Å
Cell b
5.2837
Å
Cell c
7.9449
Å
α angle
89.94
°
β angle
90.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSbAu4
Cs
1.00 · 16.7%
Sb
1.00 · 16.7%
Au
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2383
eV/atom
Formation energy
-0.0169
eV/atom
Corrected total energy
-18.1895
eV
Raw total energy
-18.1895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0983
eV
DOS at Fermi level
2.3813
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_53_spg123

Decomposition

Cs2Sb2Au3 Au

Computed at

2023-07-31 05:15:34.404533

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: agm005746232).

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 agm005746232
data_agm005746232
_cell_length_a     5.28364
_cell_length_b     5.28368
_cell_length_c     7.94488
_cell_angle_alpha  89.93859
_cell_angle_beta   90.22010
_cell_angle_gamma  89.99998
_cell_volume       221.79584
_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 0.50000 0.00000 0.00000 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.00038 0.49994 0.16403 1.00000
  Au2 Au 0.99962 0.50006 0.83597 1.00000
  Au3 Au 0.00000 0.00000 0.50000 1.00000
  Au4 Au 0.50000 0.50000 0.50000 1.00000
Get direct link