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Cs2Sb2Au3

Alexandria ALEX

Alex-ID: agm005552182 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Sb2Au3
Alex-ID
agm005552182
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
252.76
ų
Cell a
4.6241
Å
Cell b
7.7655
Å
Cell c
7.4633
Å
α angle
81.50
°
β angle
89.99
°
γ angle
72.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Sb2Au3
Cs
2.00 · 28.6%
Sb
2.00 · 28.6%
Au
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4374
eV/atom
Corrected total energy
-22.8517
eV
Raw total energy
-22.8517
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_523_spg12

Decomposition

Cs2Sb2Au3

Computed at

2023-06-12 05:47:06.612643

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: agm005552182).

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 agm005552182
data_agm005552182
_cell_length_a     4.62414
_cell_length_b     7.76548
_cell_length_c     7.46333
_cell_angle_alpha  81.49541
_cell_angle_beta   89.99029
_cell_angle_gamma  72.67803
_cell_volume       252.75709
_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 0.61374 0.77311 0.33618 1.00000
  Cs2 Cs 0.38626 0.22689 0.66382 1.00000
  Sb1 Sb 0.12668 0.74676 0.78203 1.00000
  Sb2 Sb 0.87332 0.25324 0.21797 1.00000
  Au1 Au 0.29016 0.41969 0.08508 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
  Au3 Au 0.70984 0.58031 0.91492 1.00000
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