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MnIn2(SeS)2

Alexandria ALEX

Alex-ID: agm003258243 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
MnIn2(SeS)2
Alex-ID
agm003258243
Elements
4
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
180.97
ų
Cell a
12.8144
Å
Cell b
12.8144
Å
Cell c
12.8144
Å
α angle
18.29
°
β angle
18.29
°
γ angle
18.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnIn2(SeS)2
S
2.00 · 28.6%
Mn
1.00 · 14.3%
Se
2.00 · 28.6%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0727
eV/atom
Formation energy
-0.6558
eV/atom
Corrected total energy
-34.5353
eV
Raw total energy
-33.2083
eV

Electronic Structure

Indirect band gap
0.1903
eV
Direct band gap
0.2703
eV
DOS at Fermi level
1.0248
Total magnetisation
4.8752
μB

Additional Information

Prototype ID

AB2C2D2_25_spg160

Decomposition

Mn(InS2)2 MnS In2Se3

Computed at

2021-12-07 13:42:19

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: agm003258243).

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 agm003258243
data_agm003258243
_cell_length_a     12.81440
_cell_length_b     12.81440
_cell_length_c     12.81440
_cell_angle_alpha  18.28845
_cell_angle_beta   18.28845
_cell_angle_gamma  18.28845
_cell_volume       180.96970
_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
  S1 S 0.86632 0.86632 0.86632 1.00000
  S2 S 0.12229 0.12229 0.12229 1.00000
  Mn1 Mn 0.77771 0.77771 0.77771 1.00000
  Se1 Se 0.29422 0.29422 0.29422 1.00000
  Se2 Se 0.70699 0.70699 0.70699 1.00000
  In1 In 0.00335 0.00335 0.00335 1.00000
  In2 In 0.22513 0.22513 0.22513 1.00000
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