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Ca(CrS2)2

Alexandria ALEX

Alex-ID: agm005223863 · Space group: Imma (#74)

Basic Information

Formula
Ca(CrS2)2
Alex-ID
agm005223863
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
275.13
ų
Cell a
7.2800
Å
Cell b
7.2800
Å
Cell c
7.2800
Å
α angle
120.30
°
β angle
118.51
°
γ angle
91.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(CrS2)2
Ca
2.00 · 14.3%
Cr
4.00 · 28.6%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0471
eV/atom
Formation energy
-1.4405
eV/atom
Corrected total energy
-95.6843
eV
Raw total energy
-90.3766
eV

Electronic Structure

Indirect band gap
0.4001
eV
Direct band gap
0.7077
eV
DOS at Fermi level
0.0227
Total magnetisation
12.0004
μB

Additional Information

Prototype ID

AB2C4_54_spg74

Decomposition

Cr2S3 CaS

Computed at

2023-05-06 20:38:11.917970

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: agm005223863).

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 agm005223863
data_agm005223863
_cell_length_a     7.28004
_cell_length_b     7.28004
_cell_length_c     7.28004
_cell_angle_alpha  120.30223
_cell_angle_beta   118.51499
_cell_angle_gamma  91.03425
_cell_volume       275.13424
_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 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.50000 0.00000 0.50000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.00000 0.50000 0.50000 1.00000
  Cr3 Cr 0.50000 0.00000 0.00000 1.00000
  Cr4 Cr 0.50000 0.50000 0.00000 1.00000
  S1 S 0.70541 0.73502 0.97040 1.00000
  S2 S 0.26067 0.29129 0.53062 1.00000
  S3 S 0.26462 0.73502 0.52960 1.00000
  S4 S 0.73933 0.26994 0.03062 1.00000
  S5 S 0.73538 0.26498 0.47040 1.00000
  S6 S 0.73933 0.70871 0.46938 1.00000
  S7 S 0.26067 0.73006 0.96938 1.00000
  S8 S 0.29459 0.26498 0.02960 1.00000
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