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CrPHS

Alexandria ALEX

Alex-ID: agm002083545 · Space group: Cm (#8)

Basic Information

Formula
CrPHS
Alex-ID
agm002083545
Elements
4
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
50.22
ų
Cell a
2.9832
Å
Cell b
4.2244
Å
Cell c
4.5132
Å
α angle
84.68
°
β angle
70.73
°
γ angle
69.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrPHS
Cr
1.00 · 25.0%
P
1.00 · 25.0%
H
1.00 · 25.0%
S
1.00 · 25.0%

Energy & Stability

Energy above hull
0.3179
eV/atom
Formation energy
-0.2940
eV/atom
Corrected total energy
-23.5763
eV
Raw total energy
-22.9128
eV

Electronic Structure

Indirect band gap
0.0947
eV
Direct band gap
0.3268
eV
DOS at Fermi level
0.8928
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD_527_spg8

Decomposition

PH3 CrP2 CrS2 CrP

Computed at

2021-11-09 12:18:28.709320

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: agm002083545).

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 agm002083545
data_agm002083545
_cell_length_a     2.98316
_cell_length_b     4.22437
_cell_length_c     4.51318
_cell_angle_alpha  84.67740
_cell_angle_beta   70.73115
_cell_angle_gamma  69.34716
_cell_volume       50.22056
_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 0.35806 0.70688 0.65980 1.00000
  P1 P 0.13039 0.59064 0.23068 1.00000
  H1 H 0.31661 0.22894 0.21914 1.00000
  S1 S 0.64277 0.11089 0.68668 1.00000
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