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BaLiInSb2

Alexandria ALEX

Alex-ID: agm004992811 · Space group: C2/m (#12)

Basic Information

Formula
BaLiInSb2
Alex-ID
agm004992811
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
336.13
ų
Cell a
4.7776
Å
Cell b
7.3458
Å
Cell c
10.2519
Å
α angle
98.42
°
β angle
90.00
°
γ angle
108.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLiInSb2
Ba
2.00 · 20.0%
Li
2.00 · 20.0%
In
2.00 · 20.0%
Sb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0382
eV/atom
Formation energy
-0.6043
eV/atom
Corrected total energy
-35.7452
eV
Raw total energy
-35.7452
eV

Electronic Structure

Indirect band gap
0.0281
eV
Direct band gap
0.0519
eV
DOS at Fermi level
0.5448
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1701_spg12

Decomposition

Ba2Li3InSb4 Ba(InSb)2

Computed at

2022-07-04 12:14:15.505693

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: agm004992811).

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 agm004992811
data_agm004992811
_cell_length_a     4.77759
_cell_length_b     7.34578
_cell_length_c     10.25192
_cell_angle_alpha  98.41945
_cell_angle_beta   90.00000
_cell_angle_gamma  108.97728
_cell_volume       336.13369
_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 0.34612 0.69224 0.30899 1.00000
  Ba2 Ba 0.65388 0.30776 0.69101 1.00000
  Li1 Li 0.66364 0.32728 0.07113 1.00000
  Li2 Li 0.33636 0.67272 0.92887 1.00000
  In1 In 0.06380 0.12761 0.18961 1.00000
  In2 In 0.93620 0.87239 0.81039 1.00000
  Sb1 Sb 0.36624 0.73248 0.65666 1.00000
  Sb2 Sb 0.63376 0.26752 0.34334 1.00000
  Sb3 Sb 0.13544 0.27089 0.93074 1.00000
  Sb4 Sb 0.86456 0.72911 0.06926 1.00000
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