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Cr2S5

Alexandria ALEX

Alex-ID: agm005291544 · Space group: Pmmn (#59)

Basic Information

Formula
Cr2S5
Alex-ID
agm005291544
Elements
2
Sites
14
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
370.85
ų
Cell a
4.2213
Å
Cell b
6.5907
Å
Cell c
13.3297
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2S5
Cr
4.00 · 28.6%
S
10.00 · 71.4%

Energy & Stability

Energy above hull
0.3261
eV/atom
Formation energy
-0.7029
eV/atom
Corrected total energy
-89.6086
eV
Raw total energy
-82.9740
eV

Electronic Structure

Indirect band gap
0.0657
eV
Direct band gap
0.0657
eV
DOS at Fermi level
2.3762
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B5_58_spg59

Decomposition

CrS9 CrS2

Computed at

2023-05-06 21:46:27.883587

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: agm005291544).

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 agm005291544
data_agm005291544
_cell_length_a     4.22129
_cell_length_b     6.59072
_cell_length_c     13.32966
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       370.84931
_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 0.86692 0.15615 1.00000
  Cr2 Cr 0.50000 0.13308 0.34385 1.00000
  Cr3 Cr 0.50000 0.13308 0.65615 1.00000
  Cr4 Cr 0.00000 0.86692 0.84385 1.00000
  S1 S 0.50000 0.99087 0.18424 1.00000
  S2 S 0.00000 0.00913 0.31576 1.00000
  S3 S 0.00000 0.00913 0.68424 1.00000
  S4 S 0.50000 0.99087 0.81576 1.00000
  S5 S 0.00000 0.56558 0.82460 1.00000
  S6 S 0.50000 0.43442 0.67540 1.00000
  S7 S 0.50000 0.43442 0.32460 1.00000
  S8 S 0.50000 0.06825 0.50000 1.00000
  S9 S 0.00000 0.93175 0.00000 1.00000
  S10 S 0.00000 0.56558 0.17540 1.00000
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