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La4BiIr2

Alexandria ALEX

Alex-ID: agm003459802 · Space group: I4_1/amd (#141)

Basic Information

Formula
La4BiIr2
Alex-ID
agm003459802
Elements
3
Sites
14
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
465.97
ų
Cell a
8.4601
Å
Cell b
8.4602
Å
Cell c
8.4597
Å
α angle
110.10
°
β angle
109.92
°
γ angle
108.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4BiIr2
La
8.00 · 57.1%
Bi
2.00 · 14.3%
Ir
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1348
eV/atom
Formation energy
-0.6659
eV/atom
Corrected total energy
-91.9481
eV
Raw total energy
-91.9481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
14.4763
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C4_926_spg15

Decomposition

La3BiIr LaIr

Computed at

2022-02-17 21:06:04.365648

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: agm003459802).

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 agm003459802
data_agm003459802
_cell_length_a     8.46009
_cell_length_b     8.46018
_cell_length_c     8.45970
_cell_angle_alpha  110.10286
_cell_angle_beta   109.91743
_cell_angle_gamma  108.40179
_cell_volume       465.96869
_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 0.90052 0.21607 0.31602 1.00000
  La2 La 0.34957 0.53326 0.18398 1.00000
  La3 La 0.90006 0.58450 0.68399 1.00000
  La4 La 0.78331 0.09962 0.68400 1.00000
  La5 La 0.41562 0.09932 0.31600 1.00000
  La6 La 0.34926 0.16559 0.81601 1.00000
  La7 La 0.46597 0.65043 0.81598 1.00000
  La8 La 0.83444 0.64998 0.18401 1.00000
  Bi1 Bi 0.24986 0.74986 0.50000 1.00000
  Bi2 Bi 0.00164 0.00164 0.00000 1.00000
  Ir1 Ir 0.62474 0.37515 0.75001 1.00000
  Ir2 Ir 0.62513 0.87473 0.24998 1.00000
  Ir3 Ir 0.62515 0.37473 0.25001 1.00000
  Ir4 Ir 0.12472 0.37513 0.74999 1.00000
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