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CrS5

Alexandria ALEX

Alex-ID: agm005546480 · Space group: P-1 (#2)

Basic Information

Formula
CrS5
Alex-ID
agm005546480
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
279.64
ų
Cell a
9.8504
Å
Cell b
4.5929
Å
Cell c
6.9544
Å
α angle
90.79
°
β angle
95.77
°
γ angle
63.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrS5
Cr
2.00 · 16.7%
S
10.00 · 83.3%

Energy & Stability

Energy above hull
0.1893
eV/atom
Formation energy
-0.6141
eV/atom
Corrected total energy
-67.8908
eV
Raw total energy
-61.2562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
3.9959
Total magnetisation
4.0002
μB

Additional Information

Prototype ID

AB5_718_spg2

Decomposition

CrS9 CrS2

Computed at

2023-05-29 08:22:53.936479

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: agm005546480).

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 agm005546480
data_agm005546480
_cell_length_a     9.85037
_cell_length_b     4.59289
_cell_length_c     6.95443
_cell_angle_alpha  90.78537
_cell_angle_beta   95.76639
_cell_angle_gamma  63.36278
_cell_volume       279.63925
_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 0.98652 0.58084 0.25194 1.00000
  Cr2 Cr 0.01348 0.41916 0.74806 1.00000
  S1 S 0.95512 0.07900 0.24714 1.00000
  S2 S 0.04488 0.92100 0.75286 1.00000
  S3 S 0.30660 0.88268 0.41847 1.00000
  S4 S 0.62525 0.01099 0.82387 1.00000
  S5 S 0.69340 0.11732 0.58153 1.00000
  S6 S 0.37475 0.98901 0.17613 1.00000
  S7 S 0.18735 0.36177 0.51743 1.00000
  S8 S 0.81783 0.60316 0.96254 1.00000
  S9 S 0.81265 0.63823 0.48257 1.00000
  S10 S 0.18217 0.39684 0.03746 1.00000
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