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Mg2ZnSb

Alexandria ALEX

Alex-ID: agm002851256 · Space group: I-42d (#122)

Basic Information

Formula
Mg2ZnSb
Alex-ID
agm002851256
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
193.89
ų
Cell a
4.5709
Å
Cell b
4.5709
Å
Cell c
9.8269
Å
α angle
76.55
°
β angle
76.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2ZnSb
Sb
2.00 · 25.0%
Zn
2.00 · 25.0%
Mg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3117
eV/atom
Formation energy
0.0311
eV/atom
Corrected total energy
-16.9311
eV
Raw total energy
-16.9311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2739
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

MgZn2 Mg3Sb2

Computed at

2017-01-03 19:22:16

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: agm002851256).

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 agm002851256
data_agm002851256
_cell_length_a     4.57090
_cell_length_b     4.57090
_cell_length_c     9.82685
_cell_angle_alpha  76.55147
_cell_angle_beta   76.55147
_cell_angle_gamma  90.00000
_cell_volume       193.89047
_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
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.75000 0.25000 0.50000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.25000 0.75000 0.50000 1.00000
  Mg1 Mg 0.59416 0.12500 0.25000 1.00000
  Mg2 Mg 0.15584 0.62500 0.25000 1.00000
  Mg3 Mg 0.37500 0.40584 0.75000 1.00000
  Mg4 Mg 0.87500 0.84416 0.75000 1.00000
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