Navigation

HEAS Data Platform · Materials Science Database

MgInSb2

Alexandria ALEX

Alex-ID: agm005646955 · Space group: Cm (#8)

Basic Information

Formula
MgInSb2
Alex-ID
agm005646955
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
270.81
ų
Cell a
3.8422
Å
Cell b
8.3212
Å
Cell c
8.7589
Å
α angle
83.89
°
β angle
89.97
°
γ angle
76.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgInSb2
Mg
2.00 · 25.0%
In
2.00 · 25.0%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1300
eV/atom
Formation energy
-0.0788
eV/atom
Corrected total energy
-25.8486
eV
Raw total energy
-25.8486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0444
eV
DOS at Fermi level
1.2959
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1272_spg8

Decomposition

InSb Sb Mg3Sb2

Computed at

2023-07-14 16:12:23.429623

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: agm005646955).

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 agm005646955
data_agm005646955
_cell_length_a     3.84217
_cell_length_b     8.32122
_cell_length_c     8.75891
_cell_angle_alpha  83.88846
_cell_angle_beta   89.96888
_cell_angle_gamma  76.62462
_cell_volume       270.80717
_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 0.34369 0.00560 0.22017 1.00000
  Mg2 Mg 0.09631 0.49922 0.46964 1.00000
  In1 In 0.60108 0.49125 0.96668 1.00000
  In2 In 0.85524 0.98482 0.71987 1.00000
  Sb1 Sb 0.16908 0.35473 0.18983 1.00000
  Sb2 Sb 0.92264 0.84776 0.43681 1.00000
  Sb3 Sb 0.67554 0.34096 0.68775 1.00000
  Sb4 Sb 0.42359 0.84748 0.94381 1.00000
Get direct link