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Mg3(CuSe)2

Alexandria ALEX

Alex-ID: agm005487985 · Space group: Cmmm (#65)

Basic Information

Formula
Mg3(CuSe)2
Alex-ID
agm005487985
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
151.36
ų
Cell a
11.1807
Å
Cell b
11.1807
Å
Cell c
3.7103
Å
α angle
90.00
°
β angle
90.00
°
γ angle
160.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3(CuSe)2
Mg
3.00 · 42.9%
Cu
2.00 · 28.6%
Se
2.00 · 28.6%

Energy & Stability

Energy above hull
0.6742
eV/atom
Formation energy
-0.0891
eV/atom
Corrected total energy
-20.7084
eV
Raw total energy
-20.7084
eV

Electronic Structure

Indirect band gap
0.0493
eV
Direct band gap
0.1225
eV
DOS at Fermi level
2.0767
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_164_spg65

Decomposition

MgCu2 MgSe

Computed at

2023-03-17 23:38:53.486047

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: agm005487985).

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 agm005487985
data_agm005487985
_cell_length_a     11.18066
_cell_length_b     11.18066
_cell_length_c     3.71033
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  160.95376
_cell_volume       151.35825
_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 0.41342 0.58658 0.50000 1.00000
  Mg2 Mg 0.58658 0.41342 0.50000 1.00000
  Mg3 Mg 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.28220 0.71780 0.50000 1.00000
  Cu2 Cu 0.71780 0.28220 0.50000 1.00000
  Se1 Se 0.11972 0.88028 0.00000 1.00000
  Se2 Se 0.88028 0.11972 0.00000 1.00000
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