Navigation

HEAS Data Platform · Materials Science Database

La5Bi3Ir

Alexandria ALEX

Alex-ID: agm072536730 · Space group: Pm (#6)

Basic Information

Formula
La5Bi3Ir
Alex-ID
agm072536730
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
313.89
ų
Cell a
4.5509
Å
Cell b
8.1159
Å
Cell c
8.4987
Å
α angle
89.69
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Bi3Ir
La
5.00 · 55.6%
Bi
3.00 · 33.3%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1719
eV/atom
Formation energy
-0.7584
eV/atom
Corrected total energy
-51.9663
eV
Raw total energy
-51.9663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0323
eV
DOS at Fermi level
6.8578
Total magnetisation
0.6772
μB

Additional Information

Prototype ID

AB3C5_1147_spg25

Decomposition

La3BiIr LaBi

Computed at

2024-09-24 13:03:16.763149

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: agm072536730).

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 agm072536730
data_agm072536730
_cell_length_a     4.55087
_cell_length_b     8.11592
_cell_length_c     8.49869
_cell_angle_alpha  89.68509
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       313.89020
_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
  La1 La 0.50000 0.12241 0.55347 1.00000
  La2 La 0.50000 0.69762 0.33744 1.00000
  La3 La 0.50000 0.42364 0.85077 1.00000
  La4 La 0.00000 0.16637 0.20682 1.00000
  La5 La 0.00000 0.81199 0.76037 1.00000
  Bi1 Bi 0.00000 0.56542 0.08000 1.00000
  Bi2 Bi 0.50000 0.03000 0.95653 1.00000
  Bi3 Bi 0.00000 0.44892 0.54539 1.00000
  Ir1 Ir 0.00000 0.92418 0.44956 1.00000
Get direct link