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Mg2ZnSe

Alexandria ALEX

Alex-ID: agm005492252 · Space group: Cmme (#67)

Basic Information

Formula
Mg2ZnSe
Alex-ID
agm005492252
Elements
3
Sites
8
Space group
Cmme (#67)
Crystal system
orthorhombic
Volume
208.43
ų
Cell a
5.4993
Å
Cell b
5.4993
Å
Cell c
7.9013
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2ZnSe
Mg
4.00 · 50.0%
Zn
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4615
eV/atom
Formation energy
-0.2232
eV/atom
Corrected total energy
-17.7013
eV
Raw total energy
-17.7013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
3.8856
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7326_spg67

Decomposition

MgZn MgSe

Computed at

2023-03-19 01:06:26.393993

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: agm005492252).

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 agm005492252
data_agm005492252
_cell_length_a     5.49935
_cell_length_b     5.49935
_cell_length_c     7.90126
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.28080
_cell_volume       208.42579
_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 0.25000 0.75000 0.82890 1.00000
  Mg2 Mg 0.75000 0.25000 0.17110 1.00000
  Mg3 Mg 0.25000 0.25000 0.50000 1.00000
  Mg4 Mg 0.75000 0.75000 0.50000 1.00000
  Zn1 Zn 0.25000 0.75000 0.48386 1.00000
  Zn2 Zn 0.75000 0.25000 0.51614 1.00000
  Se1 Se 0.25000 0.75000 0.15889 1.00000
  Se2 Se 0.75000 0.25000 0.84111 1.00000
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