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Mg2CuSe4

Alexandria ALEX

Alex-ID: agm005487205 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg2CuSe4
Alex-ID
agm005487205
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
203.76
ų
Cell a
6.4411
Å
Cell b
6.4411
Å
Cell c
6.4411
Å
α angle
112.81
°
β angle
112.81
°
γ angle
102.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2CuSe4
Mg
2.00 · 28.6%
Cu
1.00 · 14.3%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.7888
eV/atom
Formation energy
0.0377
eV/atom
Corrected total energy
-21.0479
eV
Raw total energy
-21.0479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3489
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_428_spg139

Decomposition

CuSe Se MgSe

Computed at

2023-03-17 23:29:20.378675

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: agm005487205).

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 agm005487205
data_agm005487205
_cell_length_a     6.44107
_cell_length_b     6.44107
_cell_length_c     6.44107
_cell_angle_alpha  112.81428
_cell_angle_beta   112.81428
_cell_angle_gamma  102.97403
_cell_volume       203.75511
_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 0.25000 0.75000 0.50000 1.00000
  Mg2 Mg 0.75000 0.25000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.22879 0.72879 1.00000
  Se2 Se 0.50000 0.77121 0.27121 1.00000
  Se3 Se 0.77121 0.50000 0.27121 1.00000
  Se4 Se 0.22879 0.50000 0.72879 1.00000
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