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MgCu2Se

Alexandria ALEX

Alex-ID: agm005497011 · Space group: Cmcm (#63)

Basic Information

Formula
MgCu2Se
Alex-ID
agm005497011
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
146.09
ų
Cell a
5.9763
Å
Cell b
5.9763
Å
Cell c
8.0636
Å
α angle
90.00
°
β angle
90.00
°
γ angle
149.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCu2Se
Mg
2.00 · 25.0%
Cu
4.00 · 50.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5952
eV/atom
Formation energy
-0.0342
eV/atom
Corrected total energy
-27.0841
eV
Raw total energy
-27.0841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0298
eV
DOS at Fermi level
2.1599
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7521_spg63

Decomposition

Cu MgSe

Computed at

2023-03-19 01:47:01.901631

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: agm005497011).

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 agm005497011
data_agm005497011
_cell_length_a     5.97627
_cell_length_b     5.97627
_cell_length_c     8.06357
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  149.51721
_cell_volume       146.09498
_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 0.86252 0.13748 0.75000 1.00000
  Mg2 Mg 0.13748 0.86252 0.25000 1.00000
  Cu1 Cu 0.80450 0.19550 0.41030 1.00000
  Cu2 Cu 0.19550 0.80450 0.91030 1.00000
  Cu3 Cu 0.80450 0.19550 0.08970 1.00000
  Cu4 Cu 0.19550 0.80450 0.58970 1.00000
  Se1 Se 0.44146 0.55854 0.25000 1.00000
  Se2 Se 0.55854 0.44146 0.75000 1.00000
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