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Cs3(AsAu2)2

Alexandria ALEX

Alex-ID: agm005695063 · Space group: P-1 (#2)

Basic Information

Formula
Cs3(AsAu2)2
Alex-ID
agm005695063
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
669.07
ų
Cell a
7.2473
Å
Cell b
9.8148
Å
Cell c
11.8129
Å
α angle
99.59
°
β angle
120.55
°
γ angle
67.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(AsAu2)2
Cs
6.00 · 33.3%
As
4.00 · 22.2%
Au
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1373
eV/atom
Formation energy
-0.3290
eV/atom
Corrected total energy
-55.8769
eV
Raw total energy
-55.8769
eV

Electronic Structure

Indirect band gap
0.0407
eV
Direct band gap
0.0689
eV
DOS at Fermi level
7.7717
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_703_spg2

Decomposition

Cs3As2Au3 CsAu3 CsAsAu2

Computed at

2023-06-26 19:10:26.443485

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: agm005695063).

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 agm005695063
data_agm005695063
_cell_length_a     7.24730
_cell_length_b     9.81481
_cell_length_c     11.81287
_cell_angle_alpha  99.58939
_cell_angle_beta   120.54960
_cell_angle_gamma  67.68742
_cell_volume       669.07469
_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 0.05211 0.01631 0.72151 1.00000
  Cs2 Cs 0.33371 0.35044 0.05450 1.00000
  Cs3 Cs 0.94789 0.98369 0.27849 1.00000
  Cs4 Cs 0.66629 0.64956 0.94550 1.00000
  Cs5 Cs 0.33189 0.32727 0.62747 1.00000
  Cs6 Cs 0.66811 0.67273 0.37253 1.00000
  As1 As 0.60359 0.86287 0.66670 1.00000
  As2 As 0.01728 0.34141 0.23711 1.00000
  As3 As 0.39641 0.13713 0.33330 1.00000
  As4 As 0.98272 0.65859 0.76289 1.00000
  Au1 Au 0.68229 0.02119 0.86260 1.00000
  Au2 Au 0.84840 0.21926 0.02356 1.00000
  Au3 Au 0.31771 0.97881 0.13740 1.00000
  Au4 Au 0.15160 0.78074 0.97644 1.00000
  Au5 Au 0.36211 0.70660 0.54273 1.00000
  Au6 Au 0.17561 0.54432 0.34223 1.00000
  Au7 Au 0.63789 0.29340 0.45727 1.00000
  Au8 Au 0.82439 0.45568 0.65777 1.00000
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