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Mg2CuSe9

Alexandria ALEX

Alex-ID: agm005508730 · Space group: R-3m (#166)

Basic Information

Formula
Mg2CuSe9
Alex-ID
agm005508730
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
324.07
ų
Cell a
7.9176
Å
Cell b
7.9200
Å
Cell c
7.9200
Å
α angle
56.66
°
β angle
56.66
°
γ angle
56.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2CuSe9
Mg
2.00 · 16.7%
Cu
1.00 · 8.3%
Se
9.00 · 75.0%

Energy & Stability

Energy above hull
0.5825
eV/atom
Formation energy
0.1443
eV/atom
Corrected total energy
-37.0325
eV
Raw total energy
-37.0325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9959
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_46_spg166

Decomposition

CuSe Se MgSe

Computed at

2023-04-14 01:49:09

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: agm005508730).

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 agm005508730
data_agm005508730
_cell_length_a     7.91762
_cell_length_b     7.91998
_cell_length_c     7.91998
_cell_angle_alpha  56.65900
_cell_angle_beta   56.65690
_cell_angle_gamma  56.65690
_cell_volume       324.06871
_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 0.14203 0.14212 0.14212 1.00000
  Mg2 Mg 0.85797 0.85788 0.85788 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.30747 0.30744 0.30744 1.00000
  Se2 Se 0.69253 0.69256 0.69256 1.00000
  Se3 Se 0.50000 0.50000 0.50000 1.00000
  Se4 Se 0.07385 0.61211 0.61211 1.00000
  Se5 Se 0.61268 0.07374 0.61162 1.00000
  Se6 Se 0.61268 0.61162 0.07374 1.00000
  Se7 Se 0.92615 0.38789 0.38789 1.00000
  Se8 Se 0.38732 0.38838 0.92626 1.00000
  Se9 Se 0.38732 0.92626 0.38838 1.00000
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