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CsSb(PSe4)2

Alexandria ALEX

Alex-ID: agm004882571 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
CsSb(PSe4)2
Alex-ID
agm004882571
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
385.23
ų
Cell a
6.3516
Å
Cell b
6.3516
Å
Cell c
11.6200
Å
α angle
74.14
°
β angle
74.14
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSb(PSe4)2
Cs
1.00 · 8.3%
Sb
1.00 · 8.3%
P
2.00 · 16.7%
Se
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1272
eV/atom
Formation energy
-0.1845
eV/atom
Corrected total energy
-45.9371
eV
Raw total energy
-45.9371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3336
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_726_spg166

Decomposition

Sb2(PSe3)3 Cs3Sb(PSe3)3 Se

Computed at

2023-01-06 17:41:30.944206

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: agm004882571).

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 agm004882571
data_agm004882571
_cell_length_a     6.35162
_cell_length_b     6.35162
_cell_length_c     11.61997
_cell_angle_alpha  74.13890
_cell_angle_beta   74.13890
_cell_angle_gamma  60.00000
_cell_volume       385.23302
_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 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  P1 P 0.26329 0.26329 0.21014 1.00000
  P2 P 0.73671 0.73671 0.78986 1.00000
  Se1 Se 0.19794 0.19794 0.40618 1.00000
  Se2 Se 0.60894 0.31062 0.15504 1.00000
  Se3 Se 0.80206 0.80206 0.59382 1.00000
  Se4 Se 0.92540 0.60894 0.15504 1.00000
  Se5 Se 0.07460 0.39106 0.84496 1.00000
  Se6 Se 0.31062 0.92540 0.15504 1.00000
  Se7 Se 0.68938 0.07460 0.84496 1.00000
  Se8 Se 0.39106 0.68938 0.84496 1.00000
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