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BaLiInSb2

Alexandria ALEX

Alex-ID: agm022769554 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula
BaLiInSb2
Alex-ID
agm022769554
Elements
4
Sites
5
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
165.98
ų
Cell a
4.8155
Å
Cell b
4.8155
Å
Cell c
8.2653
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLiInSb2
Ba
1.00 · 20.0%
Li
1.00 · 20.0%
In
1.00 · 20.0%
Sb
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-0.6239
eV/atom
Corrected total energy
-17.9704
eV
Raw total energy
-17.9704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
0.6189
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_168_spg1

Decomposition

Ba2Li3InSb4 Ba(InSb)2

Computed at

2025-04-13 23:10:40

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: agm022769554).

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 agm022769554
data_agm022769554
_cell_length_a     4.81545
_cell_length_b     4.81545
_cell_length_c     8.26531
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       165.98323
_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 0.33333 0.66667 0.02399 1.00000
  Li1 Li 0.66667 0.33333 0.36270 1.00000
  In1 In 0.00000 0.00000 0.60652 1.00000
  Sb1 Sb 0.00000 0.00000 0.26666 1.00000
  Sb2 Sb 0.66667 0.33333 0.74014 1.00000
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