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Mn4Se3S2

Alexandria ALEX

Alex-ID: agm005688564 · Space group: C2/m (#12)

Basic Information

Formula
Mn4Se3S2
Alex-ID
agm005688564
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
177.77
ų
Cell a
3.7049
Å
Cell b
6.4757
Å
Cell c
8.0470
Å
α angle
77.70
°
β angle
76.69
°
γ angle
73.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4Se3S2
Mn
4.00 · 44.4%
Se
3.00 · 33.3%
S
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0431
eV/atom
Formation energy
-0.5975
eV/atom
Corrected total energy
-60.7820
eV
Raw total energy
-59.4551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0234
eV
DOS at Fermi level
4.7034
Total magnetisation
17.3683
μB

Additional Information

Prototype ID

A2B3C4_992_spg12

Decomposition

MnSe MnSe2 MnS

Computed at

2023-06-29 01:02:04.422579

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: agm005688564).

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 agm005688564
data_agm005688564
_cell_length_a     3.70490
_cell_length_b     6.47566
_cell_length_c     8.04703
_cell_angle_alpha  77.69868
_cell_angle_beta   76.69099
_cell_angle_gamma  73.37758
_cell_volume       177.76788
_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 0.79173 0.09781 0.31873 1.00000
  Mn2 Mn 0.20827 0.90219 0.68127 1.00000
  Mn3 Mn 0.40293 0.30261 0.89152 1.00000
  Mn4 Mn 0.59707 0.69739 0.10848 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.19816 0.40193 0.20176 1.00000
  Se3 Se 0.80184 0.59807 0.79824 1.00000
  S1 S 0.61069 0.16089 0.61774 1.00000
  S2 S 0.38931 0.83911 0.38226 1.00000
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