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CsAs6

Alexandria ALEX

Alex-ID: agm005405643 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
CsAs6
Alex-ID
agm005405643
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
214.58
ų
Cell a
6.5324
Å
Cell b
6.5324
Å
Cell c
6.5324
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAs6
Cs
1.00 · 14.3%
As
6.00 · 85.7%

Energy & Stability

Energy above hull
0.2498
eV/atom
Formation energy
0.0435
eV/atom
Corrected total energy
-28.4490
eV
Raw total energy
-28.4490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1364
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

CsAs15 Cs3As11

Computed at

2022-12-15 15:43:31.148491

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: agm005405643).

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 agm005405643
data_agm005405643
_cell_length_a     6.53237
_cell_length_b     6.53237
_cell_length_c     6.53237
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       214.58029
_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 0.00000 0.00000 0.00000 1.00000
  As1 As 0.25000 0.75000 0.50000 1.00000
  As2 As 0.50000 0.75000 0.25000 1.00000
  As3 As 0.25000 0.50000 0.75000 1.00000
  As4 As 0.75000 0.25000 0.50000 1.00000
  As5 As 0.50000 0.25000 0.75000 1.00000
  As6 As 0.75000 0.50000 0.25000 1.00000
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