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Mg(ZnSe)2

Alexandria ALEX

Alex-ID: agm005507347 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Mg(ZnSe)2
Alex-ID
agm005507347
Elements
3
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
233.42
ų
Cell a
9.2465
Å
Cell b
9.2465
Å
Cell c
6.6050
Å
α angle
90.00
°
β angle
90.00
°
γ angle
155.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(ZnSe)2
Mg
2.00 · 20.0%
Zn
4.00 · 40.0%
Se
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2615
eV/atom
Formation energy
-0.5249
eV/atom
Corrected total energy
-27.5139
eV
Raw total energy
-27.5139
eV

Electronic Structure

Indirect band gap
0.8337
eV
Direct band gap
1.1421
eV
DOS at Fermi level
-0.0517
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1225_spg36

Decomposition

ZnSe Zn MgSe

Computed at

2023-03-20 07:28:35.221715

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: agm005507347).

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 agm005507347
data_agm005507347
_cell_length_a     9.24650
_cell_length_b     9.24650
_cell_length_c     6.60495
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  155.58442
_cell_volume       233.42373
_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 0.98365 0.01635 0.71951 1.00000
  Mg2 Mg 0.01635 0.98365 0.21951 1.00000
  Zn1 Zn 0.86323 0.13677 0.97686 1.00000
  Zn2 Zn 0.13677 0.86323 0.47686 1.00000
  Zn3 Zn 0.68940 0.31060 0.90709 1.00000
  Zn4 Zn 0.31060 0.68940 0.40709 1.00000
  Se1 Se 0.75290 0.24710 0.24675 1.00000
  Se2 Se 0.24710 0.75290 0.74675 1.00000
  Se3 Se 0.55606 0.44394 0.94533 1.00000
  Se4 Se 0.44394 0.55606 0.44533 1.00000
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