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Mg(Cu2Se)2

Alexandria ALEX

Alex-ID: agm005517697 · Space group: I4/mcm (#140)

Basic Information

Formula
Mg(Cu2Se)2
Alex-ID
agm005517697
Elements
3
Sites
14
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
232.40
ų
Cell a
6.7411
Å
Cell b
6.7411
Å
Cell c
6.7411
Å
α angle
113.64
°
β angle
113.64
°
γ angle
101.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(Cu2Se)2
Mg
2.00 · 14.3%
Cu
8.00 · 57.1%
Se
4.00 · 28.6%

Energy & Stability

Energy above hull
0.4342
eV/atom
Formation energy
0.0392
eV/atom
Corrected total energy
-49.8819
eV
Raw total energy
-49.8819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0339
eV
DOS at Fermi level
3.4142
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_566_spg140

Decomposition

Cu3Se2 Cu MgSe

Computed at

2023-06-11 12:02:36

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: agm005517697).

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 agm005517697
data_agm005517697
_cell_length_a     6.74115
_cell_length_b     6.74115
_cell_length_c     6.74115
_cell_angle_alpha  113.63868
_cell_angle_beta   113.63868
_cell_angle_gamma  101.42381
_cell_volume       232.40033
_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 0.75000 0.75000 0.00000 1.00000
  Mg2 Mg 0.25000 0.25000 0.00000 1.00000
  Cu1 Cu 0.97414 0.47414 0.78525 1.00000
  Cu2 Cu 0.68889 0.18889 0.21475 1.00000
  Cu3 Cu 0.18889 0.97414 0.50000 1.00000
  Cu4 Cu 0.47414 0.68889 0.50000 1.00000
  Cu5 Cu 0.52586 0.31111 0.50000 1.00000
  Cu6 Cu 0.81111 0.02586 0.50000 1.00000
  Cu7 Cu 0.31111 0.81111 0.78525 1.00000
  Cu8 Cu 0.02586 0.52586 0.21475 1.00000
  Se1 Se 0.66498 0.16498 0.82997 1.00000
  Se2 Se 0.33502 0.83502 0.17003 1.00000
  Se3 Se 0.83502 0.66498 0.50000 1.00000
  Se4 Se 0.16498 0.33502 0.50000 1.00000
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