Navigation

HEAS Data Platform · Materials Science Database

CrP2S7

Alexandria ALEX

Alex-ID: agm003206002 · Space group: C2 (#5)

Basic Information

Formula
CrP2S7
Alex-ID
agm003206002
Elements
3
Sites
10
Space group
C2 (#5)
Crystal system
monoclinic
Volume
275.23
ų
Cell a
6.3670
Å
Cell b
6.3670
Å
Cell c
6.8653
Å
α angle
85.53
°
β angle
85.53
°
γ angle
95.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrP2S7
Cr
1.00 · 10.0%
P
2.00 · 20.0%
S
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-0.7482
eV/atom
Corrected total energy
-56.8173
eV
Raw total energy
-52.1731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
4.3499
Total magnetisation
1.9984
μB

Additional Information

Prototype ID

AB2C7_53_spg5

Decomposition

P2S5 CrS2

Computed at

2021-12-03 23:09:54.246313

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: agm003206002).

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 agm003206002
data_agm003206002
_cell_length_a     6.36697
_cell_length_b     6.36697
_cell_length_c     6.86530
_cell_angle_alpha  85.52804
_cell_angle_beta   85.52804
_cell_angle_gamma  95.35771
_cell_volume       275.22744
_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
  Cr1 Cr 0.50835 0.49165 0.00000 1.00000
  P1 P 0.95605 0.65545 0.07353 1.00000
  P2 P 0.34455 0.04395 0.92647 1.00000
  S1 S 0.85370 0.50870 0.83908 1.00000
  S2 S 0.46782 0.80582 0.79099 1.00000
  S3 S 0.68607 0.63299 0.25760 1.00000
  S4 S 0.01147 0.98853 0.00000 1.00000
  S5 S 0.36701 0.31393 0.74240 1.00000
  S6 S 0.19418 0.53218 0.20901 1.00000
  S7 S 0.49130 0.14630 0.16092 1.00000
Get direct link