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Mg2InSb2

Alexandria ALEX

Alex-ID: agm002932467 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg2InSb2
Alex-ID
agm002932467
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
145.98
ų
Cell a
4.7688
Å
Cell b
4.7688
Å
Cell c
7.2509
Å
α angle
70.80
°
β angle
70.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2InSb2
Sb
2.00 · 40.0%
Mg
2.00 · 40.0%
In
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1430
eV/atom
Formation energy
-0.1357
eV/atom
Corrected total energy
-14.8824
eV
Raw total energy
-14.8824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1556
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

InSb In Mg3Sb2

Computed at

2017-01-12 08:53:19

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: agm002932467).

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 agm002932467
data_agm002932467
_cell_length_a     4.76876
_cell_length_b     4.76876
_cell_length_c     7.25086
_cell_angle_alpha  70.80155
_cell_angle_beta   70.80155
_cell_angle_gamma  90.00000
_cell_volume       145.97648
_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 0.37883 0.37883 0.24235 1.00000
  Sb2 Sb 0.62117 0.62117 0.75765 1.00000
  Mg1 Mg 0.75000 0.25000 0.50000 1.00000
  Mg2 Mg 0.25000 0.75000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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