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BaIn3Ga

Alexandria ALEX

Alex-ID: agm005807992 · Space group: I4mm (#107)

Basic Information

Formula
BaIn3Ga
Alex-ID
agm005807992
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
144.68
ų
Cell a
4.9145
Å
Cell b
4.9133
Å
Cell c
6.9247
Å
α angle
69.24
°
β angle
69.23
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaIn3Ga
Ba
1.00 · 20.0%
In
3.00 · 60.0%
Ga
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-0.3489
eV/atom
Corrected total energy
-15.0055
eV
Raw total energy
-15.0055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
1.5937
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

BaIn4 BaGa4

Computed at

2023-07-03 23:11:41.869453

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: agm005807992).

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 agm005807992
data_agm005807992
_cell_length_a     4.91454
_cell_length_b     4.91326
_cell_length_c     6.92468
_cell_angle_alpha  69.23754
_cell_angle_beta   69.22755
_cell_angle_gamma  89.96551
_cell_volume       144.67934
_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 0.40343 0.20696 0.89803 1.00000
  In1 In 0.64648 0.94962 0.41306 1.00000
  In2 In 0.14607 0.44988 0.41299 1.00000
  In3 In 0.79160 0.59520 0.12271 1.00000
  Ga1 Ga 0.02018 0.82353 0.66435 1.00000
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