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MgSb2

Alexandria ALEX

Alex-ID: agm005482299 · Space group: I4/mcm (#140)

Basic Information

Formula
MgSb2
Alex-ID
agm005482299
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
153.88
ų
Cell a
5.8737
Å
Cell b
5.8737
Å
Cell c
5.8737
Å
α angle
105.78
°
β angle
105.78
°
γ angle
117.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSb2
Mg
2.00 · 33.3%
Sb
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1861
eV/atom
Formation energy
-0.0231
eV/atom
Corrected total energy
-19.8174
eV
Raw total energy
-19.8174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0434
eV
DOS at Fermi level
2.9537
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

Mg3Sb2 Sb

Computed at

2023-03-21 12:35:21.168774

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: agm005482299).

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 agm005482299
data_agm005482299
_cell_length_a     5.87368
_cell_length_b     5.87368
_cell_length_c     5.87368
_cell_angle_alpha  105.78285
_cell_angle_beta   105.78285
_cell_angle_gamma  117.13029
_cell_volume       153.87750
_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 0.75000 0.00000 1.00000
  Mg2 Mg 0.25000 0.25000 0.00000 1.00000
  Sb1 Sb 0.14397 0.35603 0.50000 1.00000
  Sb2 Sb 0.85603 0.64397 0.50000 1.00000
  Sb3 Sb 0.64397 0.14397 0.78793 1.00000
  Sb4 Sb 0.35603 0.85603 0.21207 1.00000
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