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BaLaBi

Alexandria ALEX

Alex-ID: agm005676797 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
BaLaBi
Alex-ID
agm005676797
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
242.96
ų
Cell a
5.0477
Å
Cell b
5.0477
Å
Cell c
10.1817
Å
α angle
104.35
°
β angle
104.35
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLaBi
Ba
2.00 · 33.3%
La
2.00 · 33.3%
Bi
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-0.7612
eV/atom
Corrected total energy
-26.0293
eV
Raw total energy
-26.0293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
6.7684
Total magnetisation
0.8710
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

La2Bi Ba5Bi3 La

Computed at

2023-06-16 21:43:49.186882

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: agm005676797).

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 agm005676797
data_agm005676797
_cell_length_a     5.04769
_cell_length_b     5.04769
_cell_length_c     10.18172
_cell_angle_alpha  104.34820
_cell_angle_beta   104.34819
_cell_angle_gamma  90.01529
_cell_volume       242.96387
_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 0.32315 0.32315 0.64629 1.00000
  Ba2 Ba 0.67685 0.67685 0.35371 1.00000
  La1 La 0.50000 0.00000 0.00000 1.00000
  La2 La 0.00000 0.50000 0.00000 1.00000
  Bi1 Bi 0.87341 0.87341 0.74682 1.00000
  Bi2 Bi 0.12659 0.12659 0.25318 1.00000
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