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Cs3(Sb2Au)2

Alexandria ALEX

Alex-ID: agm005658983 · Space group: P-1 (#2)

Basic Information

Formula
Cs3(Sb2Au)2
Alex-ID
agm005658983
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
385.03
ų
Cell a
5.1551
Å
Cell b
7.5846
Å
Cell c
12.2894
Å
α angle
60.37
°
β angle
89.47
°
γ angle
70.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(Sb2Au)2
Cs
3.00 · 33.3%
Sb
4.00 · 44.4%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0539
eV/atom
Formation energy
-0.3542
eV/atom
Corrected total energy
-28.8009
eV
Raw total energy
-28.8009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9473
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1282_spg2

Decomposition

Cs3Sb2Au3 CsSb2Au CsSb2

Computed at

2023-06-28 03:58:10.535560

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: agm005658983).

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 agm005658983
data_agm005658983
_cell_length_a     5.15509
_cell_length_b     7.58459
_cell_length_c     12.28941
_cell_angle_alpha  60.36721
_cell_angle_beta   89.47133
_cell_angle_gamma  70.04343
_cell_volume       385.02555
_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 0.55901 0.86741 0.36024 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  Cs3 Cs 0.44099 0.13259 0.63976 1.00000
  Sb1 Sb 0.29643 0.40766 0.99322 1.00000
  Sb2 Sb 0.80707 0.37328 0.28303 1.00000
  Sb3 Sb 0.19293 0.62672 0.71697 1.00000
  Sb4 Sb 0.70357 0.59234 0.00678 1.00000
  Au1 Au 0.74400 0.52579 0.70502 1.00000
  Au2 Au 0.25600 0.47421 0.29498 1.00000
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