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Mn2SeS3

Alexandria ALEX

Alex-ID: agm005697756 · Space group: R-3m (#166)

Basic Information

Formula
Mn2SeS3
Alex-ID
agm005697756
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
256.89
ų
Cell a
7.6679
Å
Cell b
7.6679
Å
Cell c
7.6679
Å
α angle
51.75
°
β angle
51.75
°
γ angle
51.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2SeS3
Mn
4.00 · 33.3%
Se
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8573
eV/atom
Corrected total energy
-78.7120
eV
Raw total energy
-74.7312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6228
Total magnetisation
11.2886
μB

Additional Information

Prototype ID

AB2C3_2203_spg166

Decomposition

Mn2SeS3

Computed at

2023-09-03 05:30:33.143779

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: agm005697756).

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 agm005697756
data_agm005697756
_cell_length_a     7.66791
_cell_length_b     7.66791
_cell_length_c     7.66791
_cell_angle_alpha  51.74561
_cell_angle_beta   51.74561
_cell_angle_gamma  51.74561
_cell_volume       256.88581
_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 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Mn3 Mn 0.50000 0.00000 0.50000 1.00000
  Mn4 Mn 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.74400 0.74400 0.74400 1.00000
  Se2 Se 0.25600 0.25600 0.25600 1.00000
  S1 S 0.76677 0.76677 0.26839 1.00000
  S2 S 0.26839 0.76677 0.76677 1.00000
  S3 S 0.76677 0.26839 0.76677 1.00000
  S4 S 0.73161 0.23323 0.23323 1.00000
  S5 S 0.23323 0.23323 0.73161 1.00000
  S6 S 0.23323 0.73161 0.23323 1.00000
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