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Mg(CoS2)4

Alexandria ALEX

Alex-ID: agm005279701 · Space group: R-3m (#166)

Basic Information

Formula
Mg(CoS2)4
Alex-ID
agm005279701
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
224.50
ų
Cell a
6.9551
Å
Cell b
6.9551
Å
Cell c
6.9551
Å
α angle
57.55
°
β angle
57.55
°
γ angle
57.55
°

Composition

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

Energy & Stability

Energy above hull
0.1125
eV/atom
Formation energy
-0.8295
eV/atom
Corrected total energy
-73.8923
eV
Raw total energy
-68.5846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9728
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB4C8_0_spg166

Decomposition

CoS2 Co3S4 MgS

Computed at

2023-05-06 13:33:38.973511

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: agm005279701).

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 agm005279701
data_agm005279701
_cell_length_a     6.95506
_cell_length_b     6.95506
_cell_length_c     6.95506
_cell_angle_alpha  57.55128
_cell_angle_beta   57.55128
_cell_angle_gamma  57.55128
_cell_volume       224.50132
_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
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Co3 Co 0.00000 0.50000 0.50000 1.00000
  Co4 Co 0.00000 0.00000 0.00000 1.00000
  S1 S 0.76484 0.76484 0.26867 1.00000
  S2 S 0.73133 0.23516 0.23516 1.00000
  S3 S 0.23516 0.23516 0.73133 1.00000
  S4 S 0.23516 0.73133 0.23516 1.00000
  S5 S 0.26596 0.26596 0.26596 1.00000
  S6 S 0.73404 0.73404 0.73404 1.00000
  S7 S 0.76484 0.26867 0.76484 1.00000
  S8 S 0.26867 0.76484 0.76484 1.00000
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