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MgZnSe3

Alexandria ALEX

Alex-ID: agm005507367 · Space group: Cmcm (#63)

Basic Information

Formula
MgZnSe3
Alex-ID
agm005507367
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
304.73
ų
Cell a
8.5681
Å
Cell b
8.5681
Å
Cell c
4.9220
Å
α angle
90.00
°
β angle
90.00
°
γ angle
122.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZnSe3
Mg
2.00 · 20.0%
Zn
2.00 · 20.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.4838
eV/atom
Formation energy
-0.3027
eV/atom
Corrected total energy
-29.7161
eV
Raw total energy
-29.7161
eV

Electronic Structure

Indirect band gap
0.1361
eV
Direct band gap
0.4569
eV
DOS at Fermi level
2.1078
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4661_spg63

Decomposition

ZnSe Se MgSe

Computed at

2023-03-20 07:34:29.738799

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: agm005507367).

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 agm005507367
data_agm005507367
_cell_length_a     8.56808
_cell_length_b     8.56808
_cell_length_c     4.92204
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  122.50606
_cell_volume       304.72756
_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 0.56520 0.43480 0.25000 1.00000
  Mg2 Mg 0.43480 0.56520 0.75000 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.12959 0.87041 0.25000 1.00000
  Se2 Se 0.87041 0.12959 0.75000 1.00000
  Se3 Se 0.54924 0.75512 0.25000 1.00000
  Se4 Se 0.45076 0.24488 0.75000 1.00000
  Se5 Se 0.24488 0.45076 0.25000 1.00000
  Se6 Se 0.75512 0.54924 0.75000 1.00000
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