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Ba(In3Sb)2

Alexandria ALEX

Alex-ID: agm012597571 · Space group: P-3m1 (#164)

Basic Information

Formula
Ba(In3Sb)2
Alex-ID
agm012597571
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
273.75
ų
Cell a
5.3662
Å
Cell b
5.3662
Å
Cell c
10.9773
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(In3Sb)2
Ba
1.00 · 11.1%
In
6.00 · 66.7%
Sb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1022
eV/atom
Formation energy
-0.1674
eV/atom
Corrected total energy
-28.2920
eV
Raw total energy
-28.2920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0838
eV
DOS at Fermi level
4.3692
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_925_spg164

Decomposition

Ba(InSb)2 In

Computed at

2024-06-24 11:15:53.122734

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: agm012597571).

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 agm012597571
data_agm012597571
_cell_length_a     5.36616
_cell_length_b     5.36616
_cell_length_c     10.97727
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       273.74844
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  In1 In 0.66667 0.33333 0.52630 1.00000
  In2 In 0.33333 0.66667 0.47370 1.00000
  In3 In 0.00000 0.00000 0.64775 1.00000
  In4 In 0.33333 0.66667 0.77193 1.00000
  In5 In 0.00000 0.00000 0.35225 1.00000
  In6 In 0.66667 0.33333 0.22807 1.00000
  Sb1 Sb 0.33333 0.66667 0.17771 1.00000
  Sb2 Sb 0.66667 0.33333 0.82229 1.00000
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