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BaLa4

Alexandria ALEX

Alex-ID: agm005409748 · Space group: I4/m (#87)

Basic Information

Formula
BaLa4
Alex-ID
agm005409748
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
198.64
ų
Cell a
6.6471
Å
Cell b
6.6471
Å
Cell c
6.6471
Å
α angle
99.40
°
β angle
99.40
°
γ angle
132.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLa4
Ba
1.00 · 20.0%
La
4.00 · 80.0%

Energy & Stability

Energy above hull
0.1213
eV/atom
Formation energy
0.1213
eV/atom
Corrected total energy
-21.0260
eV
Raw total energy
-21.0260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
9.5569
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_0_spg87

Decomposition

La Ba

Computed at

2023-03-17 10:17:37.698004

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: agm005409748).

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 agm005409748
data_agm005409748
_cell_length_a     6.64712
_cell_length_b     6.64712
_cell_length_c     6.64712
_cell_angle_alpha  99.40388
_cell_angle_beta   99.40388
_cell_angle_gamma  132.31564
_cell_volume       198.64120
_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
  La1 La 0.81215 0.40246 0.21461 1.00000
  La2 La 0.40246 0.18785 0.59032 1.00000
  La3 La 0.18785 0.59754 0.78539 1.00000
  La4 La 0.59754 0.81215 0.40968 1.00000
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