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Ba2LaIn2

Alexandria ALEX

Alex-ID: agm043780418 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba2LaIn2
Alex-ID
agm043780418
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
202.95
ų
Cell a
11.9575
Å
Cell b
11.9575
Å
Cell c
11.9575
Å
α angle
159.84
°
β angle
159.84
°
γ angle
28.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2LaIn2
Ba
2.00 · 40.0%
La
1.00 · 20.0%
In
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-0.3568
eV/atom
Corrected total energy
-16.0963
eV
Raw total energy
-16.0963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8907
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_443_spg139

Decomposition

Ba2In LaIn

Computed at

2025-04-16 01:23:36

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: agm043780418).

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 agm043780418
data_agm043780418
_cell_length_a     11.95753
_cell_length_b     11.95753
_cell_length_c     11.95753
_cell_angle_alpha  159.84115
_cell_angle_beta   159.84115
_cell_angle_gamma  28.65995
_cell_volume       202.95461
_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 0.83162 0.83162 0.00000 1.00000
  Ba2 Ba 0.16838 0.16838 0.00000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  In1 In 0.57436 0.57436 0.00000 1.00000
  In2 In 0.42564 0.42564 0.00000 1.00000
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