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Mg2ZnSe2

Alexandria ALEX

Alex-ID: agm005507397 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg2ZnSe2
Alex-ID
agm005507397
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
141.26
ų
Cell a
7.4479
Å
Cell b
7.4479
Å
Cell c
7.4479
Å
α angle
144.10
°
β angle
144.10
°
γ angle
51.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2ZnSe2
Mg
2.00 · 40.0%
Zn
1.00 · 20.0%
Se
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3087
eV/atom
Formation energy
-0.6984
eV/atom
Corrected total energy
-14.9406
eV
Raw total energy
-14.9406
eV

Electronic Structure

Indirect band gap
1.7358
eV
Direct band gap
1.7358
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Zn MgSe

Computed at

2023-03-20 07:10:08.920207

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: agm005507397).

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 agm005507397
data_agm005507397
_cell_length_a     7.44786
_cell_length_b     7.44786
_cell_length_c     7.44786
_cell_angle_alpha  144.10045
_cell_angle_beta   144.10045
_cell_angle_gamma  51.67711
_cell_volume       141.26273
_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 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.84538 0.84538 0.00000 1.00000
  Se2 Se 0.15462 0.15462 0.00000 1.00000
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