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Mg2ZnSe4

Alexandria ALEX

Alex-ID: agm005486197 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg2ZnSe4
Alex-ID
agm005486197
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
212.45
ų
Cell a
6.5124
Å
Cell b
6.5124
Å
Cell c
6.5124
Å
α angle
110.42
°
β angle
110.42
°
γ angle
107.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2ZnSe4
Mg
2.00 · 28.6%
Zn
1.00 · 14.3%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.7083
eV/atom
Formation energy
-0.2131
eV/atom
Corrected total energy
-19.9215
eV
Raw total energy
-19.9215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2548
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_37_spg139

Decomposition

ZnSe Se MgSe

Computed at

2023-03-17 23:30:53.531880

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: agm005486197).

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 agm005486197
data_agm005486197
_cell_length_a     6.51244
_cell_length_b     6.51244
_cell_length_c     6.51244
_cell_angle_alpha  110.42477
_cell_angle_beta   110.42477
_cell_angle_gamma  107.58051
_cell_volume       212.44962
_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 0.75000 0.25000 0.50000 1.00000
  Mg2 Mg 0.25000 0.75000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.76371 0.26371 1.00000
  Se2 Se 0.50000 0.23629 0.73629 1.00000
  Se3 Se 0.76371 0.50000 0.26371 1.00000
  Se4 Se 0.23629 0.50000 0.73629 1.00000
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