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Mg3Cu2Se7

Alexandria ALEX

Alex-ID: agm005509014 · Space group: R-3m (#166)

Basic Information

Formula
Mg3Cu2Se7
Alex-ID
agm005509014
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
274.98
ų
Cell a
7.7856
Å
Cell b
7.7856
Å
Cell c
7.7856
Å
α angle
52.50
°
β angle
52.50
°
γ angle
52.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Cu2Se7
Mg
3.00 · 25.0%
Cu
2.00 · 16.7%
Se
7.00 · 58.3%

Energy & Stability

Energy above hull
0.6822
eV/atom
Formation energy
0.0156
eV/atom
Corrected total energy
-37.3507
eV
Raw total energy
-37.3507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4431
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_90_spg166

Decomposition

CuSe Se MgSe

Computed at

2023-04-15 11:32:26

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: agm005509014).

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 agm005509014
data_agm005509014
_cell_length_a     7.78559
_cell_length_b     7.78559
_cell_length_c     7.78559
_cell_angle_alpha  52.50389
_cell_angle_beta   52.50389
_cell_angle_gamma  52.50389
_cell_volume       274.97872
_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 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.84197 0.84197 0.84197 1.00000
  Mg3 Mg 0.15803 0.15803 0.15803 1.00000
  Cu1 Cu 0.66449 0.66449 0.66449 1.00000
  Cu2 Cu 0.33551 0.33551 0.33551 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
  Se2 Se 0.41278 0.41278 0.92761 1.00000
  Se3 Se 0.41278 0.92761 0.41278 1.00000
  Se4 Se 0.92761 0.41278 0.41278 1.00000
  Se5 Se 0.58722 0.58722 0.07239 1.00000
  Se6 Se 0.07239 0.58722 0.58722 1.00000
  Se7 Se 0.58722 0.07239 0.58722 1.00000
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