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Mg4Sb

Alexandria ALEX

Alex-ID: agm005409852 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg4Sb
Alex-ID
agm005409852
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
126.72
ų
Cell a
8.0488
Å
Cell b
8.0488
Å
Cell c
8.0488
Å
α angle
150.42
°
β angle
150.42
°
γ angle
42.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4Sb
Mg
4.00 · 80.0%
Sb
1.00 · 20.0%

Energy & Stability

Energy above hull
0.2889
eV/atom
Formation energy
0.1006
eV/atom
Corrected total energy
-9.9978
eV
Raw total energy
-9.9978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4359
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_10_spg139

Decomposition

Mg3Sb2 Mg

Computed at

2023-03-17 17:23:50.319480

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: agm005409852).

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 agm005409852
data_agm005409852
_cell_length_a     8.04879
_cell_length_b     8.04879
_cell_length_c     8.04879
_cell_angle_alpha  150.42428
_cell_angle_beta   150.42428
_cell_angle_gamma  42.31896
_cell_volume       126.71812
_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 0.75000 0.25000 0.50000 1.00000
  Mg2 Mg 0.25000 0.75000 0.50000 1.00000
  Mg3 Mg 0.59348 0.59348 0.00000 1.00000
  Mg4 Mg 0.40652 0.40652 0.00000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
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