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MnGa(CuSe2)2

Alexandria ALEX

Alex-ID: agm005492167 · Space group: I-4 (#82)

Basic Information

Formula
MnGa(CuSe2)2
Alex-ID
agm005492167
Elements
4
Sites
8
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
179.93
ų
Cell a
6.9401
Å
Cell b
6.9401
Å
Cell c
6.9401
Å
α angle
132.19
°
β angle
132.19
°
γ angle
69.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnGa(CuSe2)2
Mn
1.00 · 12.5%
Ga
1.00 · 12.5%
Cu
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0271
eV/atom
Formation energy
-0.3845
eV/atom
Corrected total energy
-37.5568
eV
Raw total energy
-37.5568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8125
Total magnetisation
3.9952
μB

Additional Information

Prototype ID

ABC2D4_36_spg42

Decomposition

GaCuSe2 Mn2CuSe4 Cu

Computed at

2023-03-19 02:19:38.365677

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: agm005492167).

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 agm005492167
data_agm005492167
_cell_length_a     6.94014
_cell_length_b     6.94014
_cell_length_c     6.94014
_cell_angle_alpha  132.18997
_cell_angle_beta   132.18997
_cell_angle_gamma  69.92915
_cell_volume       179.92947
_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 0.75000 0.25000 0.50000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.25000 0.75000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.12674 0.11832 0.49412 1.00000
  Se2 Se 0.62420 0.63262 0.50588 1.00000
  Se3 Se 0.36738 0.87326 0.99158 1.00000
  Se4 Se 0.88168 0.37580 0.00842 1.00000
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