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Mg2CuSe2

Alexandria ALEX

Alex-ID: agm005408720 · Space group: Fmmm (#69)

Basic Information

Formula
Mg2CuSe2
Alex-ID
agm005408720
Elements
3
Sites
5
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
119.72
ų
Cell a
7.0988
Å
Cell b
6.5237
Å
Cell c
4.6378
Å
α angle
76.94
°
β angle
63.54
°
γ angle
39.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2CuSe2
Mg
2.00 · 40.0%
Cu
1.00 · 20.0%
Se
2.00 · 40.0%

Energy & Stability

Energy above hull
0.9057
eV/atom
Formation energy
-0.1014
eV/atom
Corrected total energy
-14.8373
eV
Raw total energy
-14.8373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9502
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1362_spg69

Decomposition

Cu MgSe

Computed at

2023-03-17 17:13:24.430421

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: agm005408720).

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 agm005408720
data_agm005408720
_cell_length_a     7.09885
_cell_length_b     6.52369
_cell_length_c     4.63782
_cell_angle_alpha  76.93960
_cell_angle_beta   63.53504
_cell_angle_gamma  39.52536
_cell_volume       119.72340
_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 0.62276 0.62276 0.37724 1.00000
  Mg2 Mg 0.37724 0.37724 0.62276 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.75000 0.75000 0.75000 1.00000
  Se2 Se 0.25000 0.25000 0.25000 1.00000
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