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Mn3Co3S8

Alexandria ALEX

Alex-ID: agm005697074 · Space group: R-3m (#166)

Basic Information

Formula
Mn3Co3S8
Alex-ID
agm005697074
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
228.39
ų
Cell a
6.8638
Å
Cell b
6.8638
Å
Cell c
6.8638
Å
α angle
59.95
°
β angle
59.95
°
γ angle
59.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Co3S8
Mn
3.00 · 21.4%
Co
3.00 · 21.4%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0670
eV/atom
Formation energy
-0.8412
eV/atom
Corrected total energy
-93.6759
eV
Raw total energy
-88.3682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
4.8136
Total magnetisation
11.8282
μB

Additional Information

Prototype ID

A3B3C8_4_spg166

Decomposition

MnS2 Mn2CoS4 Co9S8

Computed at

2023-06-29 11:11:50.172135

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: agm005697074).

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 agm005697074
data_agm005697074
_cell_length_a     6.86377
_cell_length_b     6.86377
_cell_length_c     6.86377
_cell_angle_alpha  59.95040
_cell_angle_beta   59.95039
_cell_angle_gamma  59.95038
_cell_volume       228.39360
_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
  Mn1 Mn 0.37406 0.37406 0.37406 1.00000
  Mn2 Mn 0.62594 0.62594 0.62594 1.00000
  Mn3 Mn 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.50000 0.00000 1.00000
  Co3 Co 0.00000 0.00000 0.50000 1.00000
  S1 S 0.76523 0.76523 0.76523 1.00000
  S2 S 0.20790 0.75937 0.75937 1.00000
  S3 S 0.75937 0.20790 0.75937 1.00000
  S4 S 0.75937 0.75937 0.20790 1.00000
  S5 S 0.23477 0.23477 0.23477 1.00000
  S6 S 0.79210 0.24063 0.24063 1.00000
  S7 S 0.24063 0.79210 0.24063 1.00000
  S8 S 0.24063 0.24063 0.79210 1.00000
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