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MgCu3Se2

Alexandria ALEX

Alex-ID: agm005474867 · Space group: R-3m (#166)

Basic Information

Formula
MgCu3Se2
Alex-ID
agm005474867
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
103.94
ų
Cell a
5.9824
Å
Cell b
5.9824
Å
Cell c
5.9824
Å
α angle
46.80
°
β angle
46.80
°
γ angle
46.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCu3Se2
Mg
1.00 · 16.7%
Cu
3.00 · 50.0%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5524
eV/atom
Formation energy
0.0915
eV/atom
Corrected total energy
-20.5064
eV
Raw total energy
-20.5064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8733
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_656_spg166

Decomposition

Cu3Se2 Cu MgSe

Computed at

2023-03-21 12:02:21.286595

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: agm005474867).

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 agm005474867
data_agm005474867
_cell_length_a     5.98237
_cell_length_b     5.98237
_cell_length_c     5.98237
_cell_angle_alpha  46.79567
_cell_angle_beta   46.79567
_cell_angle_gamma  46.79567
_cell_volume       103.93953
_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
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Cu3 Cu 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.10033 0.10033 0.10033 1.00000
  Se2 Se 0.89967 0.89967 0.89967 1.00000
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