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Cs4AuS

Alexandria ALEX

Alex-ID: agm005806050 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
Cs4AuS
Alex-ID
agm005806050
Elements
3
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
614.53
ų
Cell a
8.5601
Å
Cell b
8.5601
Å
Cell c
10.3427
Å
α angle
114.45
°
β angle
114.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4AuS
Cs
8.00 · 66.7%
Au
2.00 · 16.7%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0414
eV/atom
Formation energy
-0.6936
eV/atom
Corrected total energy
-29.9841
eV
Raw total energy
-28.6572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.4966
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

ABC4_7_spg141

Decomposition

Cs2Au Cs2S

Computed at

2023-07-31 11:40:29.986997

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: agm005806050).

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 agm005806050
data_agm005806050
_cell_length_a     8.56015
_cell_length_b     8.56015
_cell_length_c     10.34271
_cell_angle_alpha  114.44537
_cell_angle_beta   114.44536
_cell_angle_gamma  90.00000
_cell_volume       614.53118
_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 0.14428 0.12500 0.75000 1.00000
  Cs2 Cs 0.87500 0.85572 0.25000 1.00000
  Cs3 Cs 0.14428 0.62500 0.75000 1.00000
  Cs4 Cs 0.37500 0.39428 0.25000 1.00000
  Cs5 Cs 0.60572 0.12500 0.75000 1.00000
  Cs6 Cs 0.60572 0.62500 0.75000 1.00000
  Cs7 Cs 0.37500 0.85572 0.25000 1.00000
  Cs8 Cs 0.87500 0.39428 0.25000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
  S1 S 0.25000 0.75000 0.50000 1.00000
  S2 S 0.50000 0.50000 0.00000 1.00000
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