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Mg(Zn2Se)2

Alexandria ALEX

Alex-ID: agm005486178 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg(Zn2Se)2
Alex-ID
agm005486178
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
138.96
ų
Cell a
5.7289
Å
Cell b
5.7289
Å
Cell c
5.7289
Å
α angle
103.34
°
β angle
103.34
°
γ angle
122.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(Zn2Se)2
Mg
1.00 · 14.3%
Zn
4.00 · 57.1%
Se
2.00 · 28.6%

Energy & Stability

Energy above hull
0.7592
eV/atom
Formation energy
0.1975
eV/atom
Corrected total energy
-12.3065
eV
Raw total energy
-12.3065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5802
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_115_spg139

Decomposition

ZnSe Zn MgSe

Computed at

2023-03-17 23:48:00.197641

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: agm005486178).

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 agm005486178
data_agm005486178
_cell_length_a     5.72889
_cell_length_b     5.72889
_cell_length_c     5.72889
_cell_angle_alpha  103.34070
_cell_angle_beta   103.34070
_cell_angle_gamma  122.58281
_cell_volume       138.95593
_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
  Zn1 Zn 0.69121 0.69121 0.38242 1.00000
  Zn2 Zn 0.30879 0.30879 0.61758 1.00000
  Zn3 Zn 0.69121 0.30879 0.00000 1.00000
  Zn4 Zn 0.30879 0.69121 0.00000 1.00000
  Se1 Se 0.75000 0.25000 0.50000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
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