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MgZnSe2

Alexandria ALEX

Alex-ID: agm005492303 · Space group: I4/mmm (#139)

Basic Information

Formula
MgZnSe2
Alex-ID
agm005492303
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
185.48
ų
Cell a
9.8917
Å
Cell b
9.8917
Å
Cell c
9.8917
Å
α angle
154.02
°
β angle
154.02
°
γ angle
37.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZnSe2
Mg
2.00 · 25.0%
Zn
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6649
eV/atom
Formation energy
-0.3182
eV/atom
Corrected total energy
-22.2534
eV
Raw total energy
-22.2534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
2.9483
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_7225_spg139

Decomposition

ZnSe MgSe

Computed at

2023-03-19 02:00:06.096196

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: agm005492303).

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 agm005492303
data_agm005492303
_cell_length_a     9.89168
_cell_length_b     9.89168
_cell_length_c     9.89168
_cell_angle_alpha  154.01905
_cell_angle_beta   154.01905
_cell_angle_gamma  37.07192
_cell_volume       185.47503
_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 0.08354 0.08354 0.00000 1.00000
  Mg2 Mg 0.91646 0.91646 0.00000 1.00000
  Zn1 Zn 0.25000 0.75000 0.50000 1.00000
  Zn2 Zn 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.00000 0.50000 0.50000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.32303 0.32303 0.00000 1.00000
  Se4 Se 0.67697 0.67697 0.00000 1.00000
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