Navigation

HEAS Data Platform · Materials Science Database

Cs2Cr(PS3)2

Alexandria ALEX

Alex-ID: agm011540887 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Cs2Cr(PS3)2
Alex-ID
agm011540887
Elements
4
Sites
22
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
618.74
ų
Cell a
13.0136
Å
Cell b
6.0728
Å
Cell c
9.4359
Å
α angle
56.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Cr(PS3)2
Cs
4.00 · 18.2%
Cr
2.00 · 9.1%
P
4.00 · 18.2%
S
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0575
eV/atom
Formation energy
-1.0806
eV/atom
Corrected total energy
-117.6141
eV
Raw total energy
-109.6526
eV

Electronic Structure

Indirect band gap
0.4140
eV
Direct band gap
0.4528
eV
DOS at Fermi level
0.3509
Total magnetisation
3.9600
μB

Additional Information

Prototype ID

AB2C2D6_62_spg14

Decomposition

CrP4 Cs3Cr2(PS4)3 CrP2 Cs3PS4

Computed at

2024-08-24 23:45:04.121727

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: agm011540887).

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 agm011540887
data_agm011540887
_cell_length_a     13.01359
_cell_length_b     6.07279
_cell_length_c     9.43595
_cell_angle_alpha  56.07118
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       618.74042
_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 0.32823 0.30330 0.46973 1.00000
  Cs2 Cs 0.82823 0.69670 0.03027 1.00000
  Cs3 Cs 0.67177 0.69670 0.53027 1.00000
  Cs4 Cs 0.17177 0.30330 0.96973 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  P1 P 0.96167 0.34111 0.62007 1.00000
  P2 P 0.46167 0.65889 0.87993 1.00000
  P3 P 0.03833 0.65889 0.37993 1.00000
  P4 P 0.53833 0.34111 0.12007 1.00000
  S1 S 0.85069 0.20426 0.53196 1.00000
  S2 S 0.35069 0.79574 0.96804 1.00000
  S3 S 0.14931 0.79574 0.46804 1.00000
  S4 S 0.64931 0.20426 0.03196 1.00000
  S5 S 0.06727 0.03770 0.72375 1.00000
  S6 S 0.56727 0.96230 0.77625 1.00000
  S7 S 0.93273 0.96230 0.27625 1.00000
  S8 S 0.43273 0.03770 0.22375 1.00000
  S9 S 0.92922 0.55982 0.72294 1.00000
  S10 S 0.42922 0.44018 0.77706 1.00000
  S11 S 0.07078 0.44018 0.27706 1.00000
  S12 S 0.57078 0.55982 0.22294 1.00000
Get direct link