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Mg9Cu2Se

Alexandria ALEX

Alex-ID: agm005508732 · Space group: C2/m (#12)

Basic Information

Formula
Mg9Cu2Se
Alex-ID
agm005508732
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.09
ų
Cell a
6.3831
Å
Cell b
6.3831
Å
Cell c
8.7042
Å
α angle
113.56
°
β angle
113.56
°
γ angle
55.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg9Cu2Se
Mg
9.00 · 75.0%
Cu
2.00 · 16.7%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2202
eV/atom
Formation energy
-0.0426
eV/atom
Corrected total energy
-26.6729
eV
Raw total energy
-26.6729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
5.1610
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

Mg2Cu Mg MgSe

Computed at

2023-04-16 08:38:34

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: agm005508732).

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 agm005508732
data_agm005508732
_cell_length_a     6.38313
_cell_length_b     6.38313
_cell_length_c     8.70421
_cell_angle_alpha  113.55696
_cell_angle_beta   113.55696
_cell_angle_gamma  55.25749
_cell_volume       260.08564
_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 0.11642 0.11642 0.79699 1.00000
  Mg2 Mg 0.88358 0.88358 0.20301 1.00000
  Mg3 Mg 0.50000 0.50000 0.50000 1.00000
  Mg4 Mg 0.60502 0.60502 0.91671 1.00000
  Mg5 Mg 0.56790 0.07385 0.70341 1.00000
  Mg6 Mg 0.07385 0.56790 0.70341 1.00000
  Mg7 Mg 0.39498 0.39498 0.08329 1.00000
  Mg8 Mg 0.92615 0.43210 0.29659 1.00000
  Mg9 Mg 0.43210 0.92615 0.29659 1.00000
  Cu1 Cu 0.10666 0.10666 0.49567 1.00000
  Cu2 Cu 0.89334 0.89334 0.50433 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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