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Mg2ZnSb2

Alexandria ALEX

Alex-ID: agm005407969 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg2ZnSb2
Alex-ID
agm005407969
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
143.78
ų
Cell a
6.5393
Å
Cell b
6.5393
Å
Cell c
6.5393
Å
α angle
133.68
°
β angle
133.68
°
γ angle
67.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2ZnSb2
Mg
2.00 · 40.0%
Zn
1.00 · 20.0%
Sb
2.00 · 40.0%

Energy & Stability

Energy above hull
0.2109
eV/atom
Formation energy
-0.0468
eV/atom
Corrected total energy
-12.9462
eV
Raw total energy
-12.9462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4790
eV
DOS at Fermi level
0.2655
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1985_spg71

Decomposition

ZnSb Zn Mg3Sb2

Computed at

2023-03-17 17:15:48.828335

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: agm005407969).

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 agm005407969
data_agm005407969
_cell_length_a     6.53931
_cell_length_b     6.53931
_cell_length_c     6.53931
_cell_angle_alpha  133.68311
_cell_angle_beta   133.68311
_cell_angle_gamma  67.58339
_cell_volume       143.77536
_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 0.25000 0.75000 0.50000 1.00000
  Mg2 Mg 0.75000 0.25000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.62868 0.62868 0.00000 1.00000
  Sb2 Sb 0.37132 0.37132 0.00000 1.00000
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