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MgZn2Se

Alexandria ALEX

Alex-ID: agm005492258 · Space group: Cmcm (#63)

Basic Information

Formula
MgZn2Se
Alex-ID
agm005492258
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
165.74
ų
Cell a
5.7851
Å
Cell b
5.7851
Å
Cell c
6.4346
Å
α angle
90.00
°
β angle
90.00
°
γ angle
129.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZn2Se
Mg
2.00 · 25.0%
Zn
4.00 · 50.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4773
eV/atom
Formation energy
-0.1521
eV/atom
Corrected total energy
-16.5000
eV
Raw total energy
-16.5000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0215
eV
DOS at Fermi level
1.7451
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6773_spg21

Decomposition

Zn MgSe

Computed at

2023-03-19 01:59:14.018563

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: agm005492258).

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 agm005492258
data_agm005492258
_cell_length_a     5.78510
_cell_length_b     5.78510
_cell_length_c     6.43458
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  129.67787
_cell_volume       165.74220
_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 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.39412 0.85504 0.25000 1.00000
  Zn2 Zn 0.60588 0.14496 0.75000 1.00000
  Zn3 Zn 0.85504 0.39412 0.25000 1.00000
  Zn4 Zn 0.14496 0.60588 0.75000 1.00000
  Se1 Se 0.40155 0.40155 0.25000 1.00000
  Se2 Se 0.59845 0.59845 0.75000 1.00000
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