Navigation

HEAS Data Platform · Materials Science Database

Ca(CoS2)4

Alexandria ALEX

Alex-ID: agm005256765 · Space group: R-3m (#166)

Basic Information

Formula
Ca(CoS2)4
Alex-ID
agm005256765
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
230.58
ų
Cell a
6.8122
Å
Cell b
6.8122
Å
Cell c
6.8122
Å
α angle
61.40
°
β angle
61.40
°
γ angle
61.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(CoS2)4
Ca
1.00 · 7.7%
Co
4.00 · 30.8%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1353
eV/atom
Formation energy
-0.9176
eV/atom
Corrected total energy
-75.4461
eV
Raw total energy
-70.1385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.3867
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB4C8_0_spg166

Decomposition

CoS2 Co3S4 CaS

Computed at

2023-05-06 14:22:28.845768

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: agm005256765).

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 agm005256765
data_agm005256765
_cell_length_a     6.81222
_cell_length_b     6.81222
_cell_length_c     6.81222
_cell_angle_alpha  61.40244
_cell_angle_beta   61.40244
_cell_angle_gamma  61.40244
_cell_volume       230.58015
_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
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  Co3 Co 0.00000 0.50000 0.50000 1.00000
  Co4 Co 0.50000 0.00000 0.50000 1.00000
  S1 S 0.30501 0.72808 0.72808 1.00000
  S2 S 0.72808 0.72808 0.30501 1.00000
  S3 S 0.72808 0.30501 0.72808 1.00000
  S4 S 0.73300 0.73300 0.73300 1.00000
  S5 S 0.26700 0.26700 0.26700 1.00000
  S6 S 0.27192 0.27192 0.69499 1.00000
  S7 S 0.27192 0.69499 0.27192 1.00000
  S8 S 0.69499 0.27192 0.27192 1.00000
Get direct link