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LiB2Ir3

Alexandria ALEX

Alex-ID: agm005696548 · Space group: C2/m (#12)

Basic Information

Formula
LiB2Ir3
Alex-ID
agm005696548
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.91
ų
Cell a
2.7358
Å
Cell b
7.8308
Å
Cell c
8.5364
Å
α angle
122.33
°
β angle
99.22
°
γ angle
100.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiB2Ir3
Li
2.00 · 16.7%
B
4.00 · 33.3%
Ir
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3061
eV/atom
Formation energy
-0.0296
eV/atom
Corrected total energy
-84.0583
eV
Raw total energy
-84.0583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0235
eV
DOS at Fermi level
3.6540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2573_spg12

Decomposition

BIr2 LiBIr

Computed at

2023-08-22 10:30:07.725561

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: agm005696548).

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 agm005696548
data_agm005696548
_cell_length_a     2.73584
_cell_length_b     7.83076
_cell_length_c     8.53640
_cell_angle_alpha  122.32971
_cell_angle_beta   99.22112
_cell_angle_gamma  100.06039
_cell_volume       144.91120
_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
  Li1 Li 0.23386 0.38238 0.58534 1.00000
  Li2 Li 0.76614 0.61762 0.41466 1.00000
  B1 B 0.29454 0.16996 0.91911 1.00000
  B2 B 0.25009 0.77715 0.22303 1.00000
  B3 B 0.70546 0.83004 0.08089 1.00000
  B4 B 0.74991 0.22285 0.77697 1.00000
  Ir1 Ir 0.57215 0.91325 0.73106 1.00000
  Ir2 Ir 0.02552 0.70909 0.84195 1.00000
  Ir3 Ir 0.50000 0.50000 0.00000 1.00000
  Ir4 Ir 0.42785 0.08675 0.26894 1.00000
  Ir5 Ir 0.00000 0.00000 0.50000 1.00000
  Ir6 Ir 0.97448 0.29091 0.15805 1.00000
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