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Cs4Sb2As

Alexandria ALEX

Alex-ID: agm096201609 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Cs4Sb2As
Alex-ID
agm096201609
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
363.64
ų
Cell a
5.2333
Å
Cell b
6.4307
Å
Cell c
10.8130
Å
α angle
90.00
°
β angle
92.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Sb2As
Cs
4.00 · 57.1%
Sb
2.00 · 28.6%
As
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1723
eV/atom
Formation energy
-0.2653
eV/atom
Corrected total energy
-18.1773
eV
Raw total energy
-18.1773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9617
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_17_spg123

Decomposition

Cs2Sb Cs5Sb4 CsAs

Computed at

2025-04-10 14:01:15

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: agm096201609).

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 agm096201609
data_agm096201609
_cell_length_a     5.23331
_cell_length_b     6.43074
_cell_length_c     10.81301
_cell_angle_alpha  90.00000
_cell_angle_beta   92.15911
_cell_angle_gamma  90.00000
_cell_volume       363.64288
_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 0.34793 0.50000 0.18108 1.00000
  Cs2 Cs 0.24068 0.00000 0.65620 1.00000
  Cs3 Cs 0.68584 0.00000 0.34566 1.00000
  Cs4 Cs 0.72015 0.50000 0.82198 1.00000
  Sb1 Sb 0.01181 0.00000 0.02413 1.00000
  Sb2 Sb 0.98505 0.50000 0.49138 1.00000
  As1 As 0.50855 0.00000 0.97957 1.00000
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