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BaLaIrBr

Alexandria ALEX

Alex-ID: agm005197239 · Space group: R3m (#160)

Basic Information

Formula
BaLaIrBr
Alex-ID
agm005197239
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
132.08
ų
Cell a
4.2960
Å
Cell b
4.2963
Å
Cell c
8.6279
Å
α angle
90.00
°
β angle
104.42
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLaIrBr
Ba
1.00 · 25.0%
La
1.00 · 25.0%
Ir
1.00 · 25.0%
Br
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1352
eV/atom
Formation energy
-1.0633
eV/atom
Corrected total energy
-21.6372
eV
Raw total energy
-21.6372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0651
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_778_spg160

Decomposition

La4Ir3 Ba6Ir LaIr BaBr2

Computed at

2022-07-10 09:28:44.529128

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: agm005197239).

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 agm005197239
data_agm005197239
_cell_length_a     4.29604
_cell_length_b     4.29627
_cell_length_c     8.62788
_cell_angle_alpha  89.99948
_cell_angle_beta   104.41809
_cell_angle_gamma  120.00269
_cell_volume       132.08275
_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 0.49634 0.14615 0.65785 1.00000
  La1 La 0.10058 0.94825 0.06403 1.00000
  Ir1 Ir 0.32493 0.56047 0.90066 1.00000
  Br1 Br 0.95605 0.37594 0.34712 1.00000
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