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Mn2InCuSe4

Alexandria ALEX

Alex-ID: agm005489368 · Space group: I-42m (#121)

Basic Information

Formula
Mn2InCuSe4
Alex-ID
agm005489368
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
203.69
ų
Cell a
7.1925
Å
Cell b
7.1925
Å
Cell c
7.1925
Å
α angle
131.62
°
β angle
131.62
°
γ angle
70.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2InCuSe4
Mn
2.00 · 25.0%
In
1.00 · 12.5%
Cu
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-0.4017
eV/atom
Corrected total energy
-42.4449
eV
Raw total energy
-42.4449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.4189
Total magnetisation
9.9937
μB

Additional Information

Prototype ID

ABC2D4_409_spg121

Decomposition

Mn(InSe2)2 MnSe Mn2CuSe4 Cu

Computed at

2023-03-19 02:07:29.333176

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: agm005489368).

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 agm005489368
data_agm005489368
_cell_length_a     7.19247
_cell_length_b     7.19247
_cell_length_c     7.19247
_cell_angle_alpha  131.61562
_cell_angle_beta   131.61562
_cell_angle_gamma  70.83680
_cell_volume       203.68594
_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 0.25000 0.75000 0.50000 1.00000
  Mn2 Mn 0.75000 0.25000 0.50000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.88971 0.36077 0.00000 1.00000
  Se2 Se 0.11029 0.11029 0.47105 1.00000
  Se3 Se 0.63923 0.63923 0.52895 1.00000
  Se4 Se 0.36077 0.88971 0.00000 1.00000
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