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BaIn2

Alexandria ALEX

Alex-ID: agm005471291 · Space group: I4/mcm (#140)

Basic Information

Formula
BaIn2
Alex-ID
agm005471291
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
224.67
ų
Cell a
7.2982
Å
Cell b
7.2982
Å
Cell c
7.2982
Å
α angle
129.67
°
β angle
129.67
°
γ angle
73.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaIn2
Ba
2.00 · 33.3%
In
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2623
eV/atom
Formation energy
-0.2002
eV/atom
Corrected total energy
-16.1254
eV
Raw total energy
-16.1254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
3.5213
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_285_spg140

Decomposition

BaIn2

Computed at

2023-03-20 21:11:46.999151

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: agm005471291).

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 agm005471291
data_agm005471291
_cell_length_a     7.29818
_cell_length_b     7.29818
_cell_length_c     7.29818
_cell_angle_alpha  129.66506
_cell_angle_beta   129.66506
_cell_angle_gamma  73.94279
_cell_volume       224.66547
_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 0.75000 0.75000 0.00000 1.00000
  Ba2 Ba 0.25000 0.25000 0.00000 1.00000
  In1 In 0.82781 0.32781 0.15563 1.00000
  In2 In 0.17219 0.67219 0.84437 1.00000
  In3 In 0.32781 0.17219 0.50000 1.00000
  In4 In 0.67219 0.82781 0.50000 1.00000
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