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Mn3(Te2S)2

Alexandria ALEX

Alex-ID: agm005653175 · Space group: P-6m2 (#187)

Basic Information

Formula
Mn3(Te2S)2
Alex-ID
agm005653175
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
224.21
ų
Cell a
3.5970
Å
Cell b
3.5970
Å
Cell c
20.0100
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3(Te2S)2
Mn
3.00 · 33.3%
Te
4.00 · 44.4%
S
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1705
eV/atom
Formation energy
-0.3087
eV/atom
Corrected total energy
-51.1087
eV
Raw total energy
-49.7818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
5.2663
Total magnetisation
-2.2770
μB

Additional Information

Prototype ID

A2B3C4_803_spg187

Decomposition

Mn5S8 MnTe2 Te

Computed at

2023-06-29 01:10:12.270496

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: agm005653175).

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 agm005653175
data_agm005653175
_cell_length_a     3.59701
_cell_length_b     3.59701
_cell_length_c     20.01002
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       224.21361
_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 0.00000 0.00000 0.30743 1.00000
  Mn2 Mn 0.00000 0.00000 0.69257 1.00000
  Mn3 Mn 0.66667 0.33333 0.00000 1.00000
  Te1 Te 0.66667 0.33333 0.39193 1.00000
  Te2 Te 0.66667 0.33333 0.77679 1.00000
  Te3 Te 0.66667 0.33333 0.22321 1.00000
  Te4 Te 0.66667 0.33333 0.60807 1.00000
  S1 S 0.00000 0.00000 0.93436 1.00000
  S2 S 0.00000 0.00000 0.06564 1.00000
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