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MgInSb

Alexandria ALEX

Alex-ID: agm005647628 · Space group: C2/m (#12)

Basic Information

Formula
MgInSb
Alex-ID
agm005647628
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.36
ų
Cell a
6.3395
Å
Cell b
5.0136
Å
Cell c
7.1363
Å
α angle
90.19
°
β angle
112.14
°
γ angle
113.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgInSb
Mg
2.00 · 33.3%
In
2.00 · 33.3%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1321
eV/atom
Formation energy
-0.1001
eV/atom
Corrected total energy
-17.5740
eV
Raw total energy
-17.5740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0366
eV
DOS at Fermi level
0.5488
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7879_spg2

Decomposition

InSb In Mg3Sb2

Computed at

2023-06-17 20:00:40.247451

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: agm005647628).

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 agm005647628
data_agm005647628
_cell_length_a     6.33950
_cell_length_b     5.01364
_cell_length_c     7.13628
_cell_angle_alpha  90.18748
_cell_angle_beta   112.13967
_cell_angle_gamma  112.99981
_cell_volume       190.35627
_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 0.38322 0.19490 0.80691 1.00000
  Mg2 Mg 0.61678 0.80510 0.19309 1.00000
  In1 In 0.36269 0.68229 0.50301 1.00000
  In2 In 0.63731 0.31771 0.49699 1.00000
  Sb1 Sb 0.15163 0.58047 0.82319 1.00000
  Sb2 Sb 0.84837 0.41953 0.17681 1.00000
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