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Ba3LaBr

Alexandria ALEX

Alex-ID: agm002425473 · Space group: Pm-3m (#221)

Basic Information

Formula
Ba3LaBr
Alex-ID
agm002425473
Elements
3
Sites
5
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
277.91
ų
Cell a
6.5258
Å
Cell b
6.5258
Å
Cell c
6.5258
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3LaBr
Ba
3.00 · 60.0%
Br
1.00 · 20.0%
La
1.00 · 20.0%

Energy & Stability

Energy above hull
0.8571
eV/atom
Formation energy
0.1920
eV/atom
Corrected total energy
-11.4086
eV
Raw total energy
-11.4086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0137
eV
DOS at Fermi level
6.6797
Total magnetisation
0.5253
μB

Additional Information

Prototype ID

ABC3_0_spg221

Decomposition

Ba La BaBr2

Computed at

2015-12-11 13:36:13

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: agm002425473).

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 agm002425473
data_agm002425473
_cell_length_a     6.52581
_cell_length_b     6.52581
_cell_length_c     6.52581
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       277.90914
_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 0.50000 0.00000 1.00000
  Ba2 Ba 0.00000 0.00000 0.50000 1.00000
  Ba3 Ba 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.50000 0.50000 0.50000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
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