Navigation

HEAS Data Platform · Materials Science Database

BaIn4

Alexandria ALEX

Alex-ID: agm005409940 · Space group: I4/m (#87)

Basic Information

Formula
BaIn4
Alex-ID
agm005409940
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
156.36
ų
Cell a
6.0920
Å
Cell b
6.0920
Å
Cell c
6.0920
Å
α angle
100.15
°
β angle
100.15
°
γ angle
130.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaIn4
Ba
1.00 · 20.0%
In
4.00 · 80.0%

Energy & Stability

Energy above hull
0.1143
eV/atom
Formation energy
-0.2129
eV/atom
Corrected total energy
-14.0657
eV
Raw total energy
-14.0657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0239
eV
DOS at Fermi level
1.9483
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_316_spg139

Decomposition

BaIn4

Computed at

2023-03-17 16:05:50.233293

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: agm005409940).

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 agm005409940
data_agm005409940
_cell_length_a     6.09199
_cell_length_b     6.09199
_cell_length_c     6.09199
_cell_angle_alpha  100.14721
_cell_angle_beta   100.14721
_cell_angle_gamma  130.36422
_cell_volume       156.35652
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.19023 0.54374 0.73398 1.00000
  In2 In 0.54374 0.80977 0.35351 1.00000
  In3 In 0.80977 0.45626 0.26602 1.00000
  In4 In 0.45626 0.19023 0.64649 1.00000
Get direct link