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Mg2Zn4Se

Alexandria ALEX

Alex-ID: agm005486177 · Space group: R-3m (#166)

Basic Information

Formula
Mg2Zn4Se
Alex-ID
agm005486177
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
135.95
ų
Cell a
9.7605
Å
Cell b
9.7605
Å
Cell c
9.7605
Å
α angle
24.07
°
β angle
24.07
°
γ angle
24.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Zn4Se
Mg
2.00 · 28.6%
Zn
4.00 · 57.1%
Se
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1920
eV/atom
Formation energy
-0.2194
eV/atom
Corrected total energy
-13.3287
eV
Raw total energy
-13.3287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9310
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1216_spg166

Decomposition

MgZn2 Zn MgSe

Computed at

2023-03-17 23:34:29.947320

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: agm005486177).

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 agm005486177
data_agm005486177
_cell_length_a     9.76055
_cell_length_b     9.76055
_cell_length_c     9.76055
_cell_angle_alpha  24.07241
_cell_angle_beta   24.07241
_cell_angle_gamma  24.07241
_cell_volume       135.94997
_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 0.27879 0.27879 0.27879 1.00000
  Mg2 Mg 0.72121 0.72121 0.72121 1.00000
  Zn1 Zn 0.15266 0.15266 0.15266 1.00000
  Zn2 Zn 0.84734 0.84734 0.84734 1.00000
  Zn3 Zn 0.45129 0.45129 0.45129 1.00000
  Zn4 Zn 0.54871 0.54871 0.54871 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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