Navigation

HEAS Data Platform · Materials Science Database

Cr5S8

Alexandria ALEX

Alex-ID: agm005252902 · Space group: C2/m (#12)

Basic Information

Formula
Cr5S8
Alex-ID
agm005252902
Elements
2
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
228.06
ų
Cell a
6.5422
Å
Cell b
6.5422
Å
Cell c
8.0466
Å
α angle
55.12
°
β angle
55.12
°
γ angle
63.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr5S8
Cr
5.00 · 38.5%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-1.0777
eV/atom
Corrected total energy
-95.1470
eV
Raw total energy
-89.8393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
5.3896
Total magnetisation
14.0038
μB

Additional Information

Prototype ID

A5B8_13_spg12

Decomposition

Cr2S3 CrS2

Computed at

2022-12-12 10:14:53.045709

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: agm005252902).

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 agm005252902
data_agm005252902
_cell_length_a     6.54219
_cell_length_b     6.54219
_cell_length_c     8.04656
_cell_angle_alpha  55.12267
_cell_angle_beta   55.12267
_cell_angle_gamma  63.44068
_cell_volume       228.06130
_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 0.00000 0.00000 0.50000 1.00000
  Cr2 Cr 0.72594 0.72594 0.50925 1.00000
  Cr3 Cr 0.27406 0.27406 0.49075 1.00000
  Cr4 Cr 0.27257 0.72743 0.00000 1.00000
  Cr5 Cr 0.72743 0.27257 0.00000 1.00000
  S1 S 0.98367 0.98367 0.81915 1.00000
  S2 S 0.54493 0.54493 0.16702 1.00000
  S3 S 0.45507 0.45507 0.83298 1.00000
  S4 S 0.01633 0.01633 0.18085 1.00000
  S5 S 0.45155 0.97704 0.33042 1.00000
  S6 S 0.97704 0.45155 0.33042 1.00000
  S7 S 0.54845 0.02296 0.66958 1.00000
  S8 S 0.02296 0.54845 0.66958 1.00000
Get direct link