Navigation

HEAS Data Platform · Materials Science Database

MnInSe3

Alexandria ALEX

Alex-ID: agm005759749 · Space group: Cmcm (#63)

Basic Information

Formula
MnInSe3
Alex-ID
agm005759749
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
240.33
ų
Cell a
3.8680
Å
Cell b
6.5785
Å
Cell c
9.8817
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnInSe3
Mn
2.00 · 20.0%
In
2.00 · 20.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2090
eV/atom
Formation energy
-0.2861
eV/atom
Corrected total energy
-47.6832
eV
Raw total energy
-47.6832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0241
eV
DOS at Fermi level
4.1019
Total magnetisation
7.5342
μB

Additional Information

Prototype ID

ABC3_706_spg63

Decomposition

Mn(InSe2)2 MnSe2

Computed at

2023-07-04 18:08:35.676695

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: agm005759749).

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 agm005759749
data_agm005759749
_cell_length_a     3.86798
_cell_length_b     6.57854
_cell_length_c     9.88165
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  107.09666
_cell_volume       240.33357
_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 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  In1 In 0.74224 0.48449 0.75000 1.00000
  In2 In 0.25776 0.51551 0.25000 1.00000
  Se1 Se 0.94925 0.89849 0.75000 1.00000
  Se2 Se 0.63432 0.26865 0.52084 1.00000
  Se3 Se 0.63432 0.26865 0.97916 1.00000
  Se4 Se 0.36568 0.73135 0.02084 1.00000
  Se5 Se 0.36568 0.73135 0.47916 1.00000
  Se6 Se 0.05075 0.10151 0.25000 1.00000
Get direct link