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Mg(Cu2Se)2

Alexandria ALEX

Alex-ID: agm005485567 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg(Cu2Se)2
Alex-ID
agm005485567
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
116.10
ų
Cell a
5.3699
Å
Cell b
5.3699
Å
Cell c
5.3699
Å
α angle
104.46
°
β angle
104.46
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(Cu2Se)2
Mg
1.00 · 14.3%
Cu
4.00 · 57.1%
Se
2.00 · 28.6%

Energy & Stability

Energy above hull
0.6711
eV/atom
Formation energy
0.2761
eV/atom
Corrected total energy
-23.2827
eV
Raw total energy
-23.2827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0673
eV
DOS at Fermi level
3.7416
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_115_spg139

Decomposition

Cu3Se2 Cu MgSe

Computed at

2023-03-17 23:43:58.136012

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: agm005485567).

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 agm005485567
data_agm005485567
_cell_length_a     5.36985
_cell_length_b     5.36985
_cell_length_c     5.36985
_cell_angle_alpha  104.45521
_cell_angle_beta   104.45521
_cell_angle_gamma  120.04988
_cell_volume       116.10166
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.31569 0.68431 0.00000 1.00000
  Cu2 Cu 0.68431 0.31569 0.00000 1.00000
  Cu3 Cu 0.31569 0.31569 0.63138 1.00000
  Cu4 Cu 0.68431 0.68431 0.36862 1.00000
  Se1 Se 0.75000 0.25000 0.50000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
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