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Mg2Zn2Se

Alexandria ALEX

Alex-ID: agm005411245 · Space group: C2/m (#12)

Basic Information

Formula
Mg2Zn2Se
Alex-ID
agm005411245
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
103.43
ų
Cell a
5.5138
Å
Cell b
5.5138
Å
Cell c
5.6561
Å
α angle
71.92
°
β angle
71.92
°
γ angle
39.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Zn2Se
Mg
2.00 · 40.0%
Zn
2.00 · 40.0%
Se
1.00 · 20.0%

Energy & Stability

Energy above hull
0.3815
eV/atom
Formation energy
-0.1945
eV/atom
Corrected total energy
-10.2088
eV
Raw total energy
-10.2088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
1.5130
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1286_spg12

Decomposition

MgZn2 MgSe

Computed at

2023-03-17 17:15:03.029284

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: agm005411245).

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 agm005411245
data_agm005411245
_cell_length_a     5.51375
_cell_length_b     5.51375
_cell_length_c     5.65607
_cell_angle_alpha  71.91980
_cell_angle_beta   71.91980
_cell_angle_gamma  39.57958
_cell_volume       103.42873
_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 0.37412 0.37412 0.78761 1.00000
  Mg2 Mg 0.62588 0.62588 0.21239 1.00000
  Zn1 Zn 0.69371 0.69371 0.66009 1.00000
  Zn2 Zn 0.30629 0.30629 0.33991 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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