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Cs(AsAu3)2

Alexandria ALEX

Alex-ID: agm005782467 · Space group: Cmmm (#65)

Basic Information

Formula
Cs(AsAu3)2
Alex-ID
agm005782467
Elements
3
Sites
18
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
465.35
ų
Cell a
4.7405
Å
Cell b
12.8648
Å
Cell c
12.8648
Å
α angle
37.21
°
β angle
100.62
°
γ angle
100.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(AsAu3)2
Cs
2.00 · 11.1%
As
4.00 · 22.2%
Au
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1565
eV/atom
Formation energy
-0.0418
eV/atom
Corrected total energy
-60.3919
eV
Raw total energy
-60.3919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
4.9882
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1807_spg65

Decomposition

As2Au CsAsAu2 Au

Computed at

2023-07-06 11:47:58.987890

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: agm005782467).

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 agm005782467
data_agm005782467
_cell_length_a     4.74048
_cell_length_b     12.86482
_cell_length_c     12.86482
_cell_angle_alpha  37.20559
_cell_angle_beta   100.62107
_cell_angle_gamma  100.62107
_cell_volume       465.35168
_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 0.25000 0.25001 0.74999 1.00000
  Cs2 Cs 0.75000 0.74999 0.25001 1.00000
  As1 As 0.50030 0.68024 0.81976 1.00000
  As2 As 0.99970 0.18024 0.31976 1.00000
  As3 As 0.49970 0.31976 0.18024 1.00000
  As4 As 0.00030 0.81976 0.68024 1.00000
  Au1 Au 0.36725 0.70237 0.53511 1.00000
  Au2 Au 0.13275 0.46489 0.29763 1.00000
  Au3 Au 0.63275 0.29763 0.46489 1.00000
  Au4 Au 0.86725 0.53511 0.70237 1.00000
  Au5 Au 0.90889 0.91068 0.41067 1.00000
  Au6 Au 0.59111 0.58933 0.08932 1.00000
  Au7 Au 0.09111 0.08932 0.58933 1.00000
  Au8 Au 0.40889 0.41067 0.91068 1.00000
  Au9 Au 0.13270 0.79763 0.96489 1.00000
  Au10 Au 0.36730 0.03511 0.20237 1.00000
  Au11 Au 0.86730 0.20237 0.03511 1.00000
  Au12 Au 0.63270 0.96489 0.79763 1.00000
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