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CsSbAu3

Alexandria ALEX

Alex-ID: agm003140959 · Space group: Cm (#8)

Basic Information

Formula
CsSbAu3
Alex-ID
agm003140959
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
316.72
ų
Cell a
7.0571
Å
Cell b
8.1291
Å
Cell c
7.0643
Å
α angle
83.08
°
β angle
118.39
°
γ angle
70.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSbAu3
Cs
2.00 · 20.0%
Sb
2.00 · 20.0%
Au
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
-0.2706
eV/atom
Corrected total energy
-32.3281
eV
Raw total energy
-32.3281
eV

Electronic Structure

Indirect band gap
0.3283
eV
Direct band gap
0.7963
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_3843_spg8

Decomposition

Cs2Sb2Au3 Au

Computed at

2016-05-11 20:40:36

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: agm003140959).

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 agm003140959
data_agm003140959
_cell_length_a     7.05711
_cell_length_b     8.12914
_cell_length_c     7.06426
_cell_angle_alpha  83.07591
_cell_angle_beta   118.38737
_cell_angle_gamma  70.57958
_cell_volume       316.71962
_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 0.22934 0.75975 0.68151 1.00000
  Cs2 Cs 0.28412 0.12203 0.26383 1.00000
  Sb1 Sb 0.83073 0.27780 0.56080 1.00000
  Sb2 Sb 0.90682 0.74967 0.01444 1.00000
  Au1 Au 0.80599 0.58759 0.69772 1.00000
  Au2 Au 0.25611 0.29364 0.74569 1.00000
  Au3 Au 0.80513 0.58790 0.27755 1.00000
  Au4 Au 0.63040 0.29380 0.12011 1.00000
  Au5 Au 0.38503 0.58783 0.27654 1.00000
  Au6 Au 0.71388 0.12188 0.83410 1.00000
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