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Mg2Cu3Se

Alexandria ALEX

Alex-ID: agm005462709 · Space group: R-3m (#166)

Basic Information

Formula
Mg2Cu3Se
Alex-ID
agm005462709
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
94.94
ų
Cell a
5.1546
Å
Cell b
5.1546
Å
Cell c
5.1546
Å
α angle
59.13
°
β angle
59.13
°
γ angle
59.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Cu3Se
Mg
2.00 · 33.3%
Cu
3.00 · 50.0%
Se
1.00 · 16.7%

Energy & Stability

Energy above hull
0.3853
eV/atom
Formation energy
-0.0856
eV/atom
Corrected total energy
-19.6734
eV
Raw total energy
-19.6734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9991
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

MgCu2 Cu MgSe

Computed at

2023-03-21 10:55:40.531969

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: agm005462709).

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 agm005462709
data_agm005462709
_cell_length_a     5.15464
_cell_length_b     5.15464
_cell_length_c     5.15464
_cell_angle_alpha  59.13498
_cell_angle_beta   59.13498
_cell_angle_gamma  59.13498
_cell_volume       94.93642
_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 0.11918 0.11918 0.11918 1.00000
  Mg2 Mg 0.88082 0.88082 0.88082 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 0.50000 0.50000 0.50000 1.00000
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