Mn3Co(Te3S)2

Alexandria ALEX

Alex-ID: agm071550104 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula

Mn3Co(Te3S)2

Alex-ID

agm071550104

Elements

Sites

Space group

P4_332 (#212)

Crystal system

cubic

Volume

1,163.34

Å³

Cell a

10.5172

Cell b

10.5172

Cell c

10.5172

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mn3Co(Te3S)2

12.00 · 25.0%

4.00 · 8.3%

24.00 · 50.0%

8.00 · 16.7%

Energy & Stability

Energy above hull

0.0371

eV/atom

Formation energy

-0.3711

eV/atom

Corrected total energy

-264.7613

Raw total energy

-259.4536

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0240

DOS at Fermi level

16.3676

Total magnetisation

33.8936

μB

Additional Information

Prototype ID

AB2C3D6_651_spg212

Decomposition

CoTe2 MnTe2 Mn5S8 Te

Computed at

2024-09-10 14:16:29.944898

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: agm071550104).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm071550104
data_agm071550104
_cell_length_a     10.51725
_cell_length_b     10.51725
_cell_length_c     10.51725
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1163.33848
_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 0.62500 0.89227 0.35773 1.00000
  Mn2 Mn 0.87500 0.10773 0.85773 1.00000
  Mn3 Mn 0.37500 0.39227 0.14227 1.00000
  Mn4 Mn 0.12500 0.60773 0.64227 1.00000
  Mn5 Mn 0.35773 0.62500 0.89227 1.00000
  Mn6 Mn 0.85773 0.87500 0.10773 1.00000
  Mn7 Mn 0.14227 0.37500 0.39227 1.00000
  Mn8 Mn 0.64227 0.12500 0.60773 1.00000
  Mn9 Mn 0.89227 0.35773 0.62500 1.00000
  Mn10 Mn 0.10773 0.85773 0.87500 1.00000
  Mn11 Mn 0.39227 0.14227 0.37500 1.00000
  Mn12 Mn 0.60773 0.64227 0.12500 1.00000
  Co1 Co 0.12500 0.12500 0.12500 1.00000
  Co2 Co 0.37500 0.87500 0.62500 1.00000
  Co3 Co 0.87500 0.62500 0.37500 1.00000
  Co4 Co 0.62500 0.37500 0.87500 1.00000
  Te1 Te 0.37278 0.88514 0.38228 1.00000
  Te2 Te 0.12722 0.11486 0.88228 1.00000
  Te3 Te 0.62722 0.38514 0.11772 1.00000
  Te4 Te 0.87278 0.61486 0.61772 1.00000
  Te5 Te 0.38228 0.37278 0.88514 1.00000
  Te6 Te 0.88228 0.12722 0.11486 1.00000
  Te7 Te 0.11772 0.62722 0.38514 1.00000
  Te8 Te 0.61772 0.87278 0.61486 1.00000
  Te9 Te 0.88514 0.38228 0.37278 1.00000
  Te10 Te 0.11486 0.88228 0.12722 1.00000
  Te11 Te 0.38514 0.11772 0.62722 1.00000
  Te12 Te 0.61486 0.61772 0.87278 1.00000
  Te13 Te 0.13514 0.12278 0.36772 1.00000
  Te14 Te 0.36486 0.87722 0.86772 1.00000
  Te15 Te 0.63514 0.37722 0.63228 1.00000
  Te16 Te 0.86486 0.62278 0.13228 1.00000
  Te17 Te 0.62278 0.13228 0.86486 1.00000
  Te18 Te 0.37722 0.63228 0.63514 1.00000
  Te19 Te 0.87722 0.86772 0.36486 1.00000
  Te20 Te 0.12278 0.36772 0.13514 1.00000
  Te21 Te 0.63228 0.63514 0.37722 1.00000
  Te22 Te 0.13228 0.86486 0.62278 1.00000
  Te23 Te 0.36772 0.13514 0.12278 1.00000
  Te24 Te 0.86772 0.36486 0.87722 1.00000
  S1 S 0.88493 0.88493 0.88493 1.00000
  S2 S 0.61507 0.11507 0.38493 1.00000
  S3 S 0.11507 0.38493 0.61507 1.00000
  S4 S 0.38493 0.61507 0.11507 1.00000
  S5 S 0.13493 0.63493 0.86507 1.00000
  S6 S 0.36507 0.36507 0.36507 1.00000
  S7 S 0.63493 0.86507 0.13493 1.00000
  S8 S 0.86507 0.13493 0.63493 1.00000

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