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BaIn

Alexandria ALEX

Alex-ID: agm005478020 · Space group: Cm (#8)

Basic Information

Formula
BaIn
Alex-ID
agm005478020
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
232.21
ų
Cell a
7.2771
Å
Cell b
7.2771
Å
Cell c
8.1919
Å
α angle
69.17
°
β angle
69.17
°
γ angle
35.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaIn
Ba
3.00 · 50.0%
In
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0959
eV/atom
Formation energy
-0.3083
eV/atom
Corrected total energy
-15.9269
eV
Raw total energy
-15.9269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0096
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB_1536_spg8

Decomposition

BaIn

Computed at

2023-03-21 06:22:47.411078

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: agm005478020).

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 agm005478020
data_agm005478020
_cell_length_a     7.27707
_cell_length_b     7.27707
_cell_length_c     8.19194
_cell_angle_alpha  69.17384
_cell_angle_beta   69.17384
_cell_angle_gamma  35.23384
_cell_volume       232.20724
_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 0.06746 0.06746 0.93590 1.00000
  Ba2 Ba 0.35203 0.35203 0.31283 1.00000
  Ba3 Ba 0.35398 0.35398 0.77185 1.00000
  In1 In 0.64877 0.64877 0.57369 1.00000
  In2 In 0.04923 0.04923 0.41327 1.00000
  In3 In 0.69521 0.69521 0.15913 1.00000
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