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Mg3(ZnSe)2

Alexandria ALEX

Alex-ID: agm005486172 · Space group: Cmmm (#65)

Basic Information

Formula
Mg3(ZnSe)2
Alex-ID
agm005486172
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
171.82
ų
Cell a
12.3506
Å
Cell b
12.3506
Å
Cell c
3.7374
Å
α angle
90.00
°
β angle
90.00
°
γ angle
162.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3(ZnSe)2
Mg
3.00 · 42.9%
Zn
2.00 · 28.6%
Se
2.00 · 28.6%

Energy & Stability

Energy above hull
0.4628
eV/atom
Formation energy
-0.3083
eV/atom
Corrected total energy
-16.4795
eV
Raw total energy
-16.4795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.6081
eV
DOS at Fermi level
0.7220
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_139_spg65

Decomposition

MgZn2 MgSe

Computed at

2023-03-17 23:38:11.782960

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: agm005486172).

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 agm005486172
data_agm005486172
_cell_length_a     12.35059
_cell_length_b     12.35059
_cell_length_c     3.73742
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  162.45873
_cell_volume       171.82237
_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 0.41888 0.58112 0.50000 1.00000
  Mg2 Mg 0.58112 0.41888 0.50000 1.00000
  Mg3 Mg 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.29277 0.70723 0.50000 1.00000
  Zn2 Zn 0.70723 0.29277 0.50000 1.00000
  Se1 Se 0.10690 0.89310 0.00000 1.00000
  Se2 Se 0.89310 0.10690 0.00000 1.00000
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