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Ca(CrS2)4

Alexandria ALEX

Alex-ID: agm005222890 · Space group: R-3m (#166)

Basic Information

Formula
Ca(CrS2)4
Alex-ID
agm005222890
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
269.78
ų
Cell a
7.7134
Å
Cell b
7.7134
Å
Cell c
7.7134
Å
α angle
52.81
°
β angle
52.81
°
γ angle
52.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(CrS2)4
Ca
1.00 · 7.7%
Cr
4.00 · 30.8%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0593
eV/atom
Formation energy
-1.2583
eV/atom
Corrected total energy
-89.8736
eV
Raw total energy
-84.5659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0323
eV
DOS at Fermi level
10.5660
Total magnetisation
9.9973
μB

Additional Information

Prototype ID

AB4C8_10_spg166

Decomposition

Cr2S3 CrS2 CaS

Computed at

2024-10-08 16:38:29

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: agm005222890).

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 agm005222890
data_agm005222890
_cell_length_a     7.71343
_cell_length_b     7.71343
_cell_length_c     7.71343
_cell_angle_alpha  52.80871
_cell_angle_beta   52.80871
_cell_angle_gamma  52.80870
_cell_volume       269.77772
_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
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.00000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.50000 1.00000
  Cr3 Cr 0.50000 0.50000 0.00000 1.00000
  Cr4 Cr 0.00000 0.00000 0.00000 1.00000
  S1 S 0.26323 0.76773 0.76773 1.00000
  S2 S 0.23227 0.23227 0.73677 1.00000
  S3 S 0.73677 0.23227 0.23227 1.00000
  S4 S 0.23227 0.73677 0.23227 1.00000
  S5 S 0.26731 0.26731 0.26731 1.00000
  S6 S 0.73269 0.73269 0.73269 1.00000
  S7 S 0.76773 0.26323 0.76773 1.00000
  S8 S 0.76773 0.76773 0.26323 1.00000
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