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Mg2Ti3CoS8

Alexandria ALEX

Alex-ID: agm005288658 · Space group: R-3m (#166)

Basic Information

Formula
Mg2Ti3CoS8
Alex-ID
agm005288658
Elements
4
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
268.41
ų
Cell a
7.2829
Å
Cell b
7.2829
Å
Cell c
7.2829
Å
α angle
59.24
°
β angle
59.24
°
γ angle
59.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Ti3CoS8
Mg
2.00 · 14.3%
Ti
3.00 · 21.4%
Co
1.00 · 7.1%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1291
eV/atom
Formation energy
-1.5143
eV/atom
Corrected total energy
-88.2173
eV
Raw total energy
-82.9096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0568
eV
DOS at Fermi level
6.1054
Total magnetisation
2.9363
μB

Additional Information

Prototype ID

AB2C3D8_187_spg160

Decomposition

Mg(TiS2)4 Ti3S4 MgS Co9S8

Computed at

2023-05-06 16:54:33.917310

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: agm005288658).

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 agm005288658
data_agm005288658
_cell_length_a     7.28287
_cell_length_b     7.28287
_cell_length_c     7.28287
_cell_angle_alpha  59.23924
_cell_angle_beta   59.23924
_cell_angle_gamma  59.23924
_cell_volume       268.41135
_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 0.12202 0.12202 0.12202 1.00000
  Mg2 Mg 0.87798 0.87798 0.87798 1.00000
  Ti1 Ti 0.00000 0.50000 0.50000 1.00000
  Ti2 Ti 0.50000 0.00000 0.50000 1.00000
  Ti3 Ti 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  S1 S 0.25750 0.25750 0.25750 1.00000
  S2 S 0.28793 0.73205 0.73205 1.00000
  S3 S 0.73205 0.73205 0.28793 1.00000
  S4 S 0.73205 0.28793 0.73205 1.00000
  S5 S 0.26795 0.26795 0.71207 1.00000
  S6 S 0.26795 0.71207 0.26795 1.00000
  S7 S 0.74250 0.74250 0.74250 1.00000
  S8 S 0.71207 0.26795 0.26795 1.00000
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