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Mg3ZnSe

Alexandria ALEX

Alex-ID: agm005507331 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Mg3ZnSe
Alex-ID
agm005507331
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
251.37
ų
Cell a
6.2800
Å
Cell b
6.2800
Å
Cell c
7.3597
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3ZnSe
Mg
6.00 · 60.0%
Zn
2.00 · 20.0%
Se
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3643
eV/atom
Formation energy
-0.1839
eV/atom
Corrected total energy
-20.9444
eV
Raw total energy
-20.9444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0638
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_976_spg194

Decomposition

Mg2Zn MgSe

Computed at

2023-03-20 07:13:08.570636

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: agm005507331).

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 agm005507331
data_agm005507331
_cell_length_a     6.28005
_cell_length_b     6.28005
_cell_length_c     7.35969
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       251.37147
_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 0.17883 0.82117 0.75000 1.00000
  Mg2 Mg 0.82117 0.17883 0.25000 1.00000
  Mg3 Mg 0.64234 0.82117 0.75000 1.00000
  Mg4 Mg 0.35766 0.17883 0.25000 1.00000
  Mg5 Mg 0.17883 0.35766 0.75000 1.00000
  Mg6 Mg 0.82117 0.64234 0.25000 1.00000
  Zn1 Zn 0.66667 0.33333 0.75000 1.00000
  Zn2 Zn 0.33333 0.66667 0.25000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.00000 0.00000 0.50000 1.00000
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