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Mg8Cu4Se

Alexandria ALEX

Alex-ID: agm097976322 · Space group: Pm (#6)

Basic Information

Formula
Mg8Cu4Se
Alex-ID
agm097976322
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
245.92
ų
Cell a
3.5904
Å
Cell b
8.6124
Å
Cell c
8.9124
Å
α angle
116.83
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg8Cu4Se
Mg
8.00 · 61.5%
Cu
4.00 · 30.8%
Se
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1635
eV/atom
Formation energy
-0.1196
eV/atom
Corrected total energy
-34.4422
eV
Raw total energy
-34.4422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0936
eV
DOS at Fermi level
3.4898
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1756_spg8

Decomposition

MgCu2 Mg2Cu MgSe

Computed at

2025-06-16 17:25:33

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: agm097976322).

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 agm097976322
data_agm097976322
_cell_length_a     3.59036
_cell_length_b     8.61239
_cell_length_c     8.91244
_cell_angle_alpha  116.82829
_cell_angle_beta   89.99960
_cell_angle_gamma  90.00640
_cell_volume       245.92389
_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 0.30752 0.72408 0.10503 1.00000
  Mg2 Mg 0.30754 0.33127 0.29726 1.00000
  Mg3 Mg 0.30742 0.29072 0.66478 1.00000
  Mg4 Mg 0.80798 0.00208 0.70747 1.00000
  Mg5 Mg 0.80793 0.05124 0.34638 1.00000
  Mg6 Mg 0.80789 0.65521 0.38380 1.00000
  Mg7 Mg 0.30749 0.68606 0.69534 1.00000
  Mg8 Mg 0.80790 0.38023 0.01534 1.00000
  Cu1 Cu 0.80779 0.88044 0.97313 1.00000
  Cu2 Cu 0.80735 0.55885 0.84295 1.00000
  Cu3 Cu 0.80760 0.42471 0.52953 1.00000
  Cu4 Cu 0.30814 0.90890 0.46528 1.00000
  Se1 Se 0.30744 0.10621 0.97373 1.00000
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