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Li2B4Ir5

Alexandria ALEX

Alex-ID: agm005665597 · Space group: Cm (#8)

Basic Information

Formula
Li2B4Ir5
Alex-ID
agm005665597
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
136.38
ų
Cell a
5.3826
Å
Cell b
5.3826
Å
Cell c
5.4960
Å
α angle
97.46
°
β angle
97.46
°
γ angle
117.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2B4Ir5
Li
2.00 · 18.2%
B
4.00 · 36.4%
Ir
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0478
eV/atom
Formation energy
-0.3115
eV/atom
Corrected total energy
-78.2684
eV
Raw total energy
-78.2684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2501
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_929_spg8

Decomposition

BIr2 BIr LiBIr

Computed at

2023-06-21 23:46:51.848652

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: agm005665597).

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 agm005665597
data_agm005665597
_cell_length_a     5.38263
_cell_length_b     5.38263
_cell_length_c     5.49601
_cell_angle_alpha  97.46379
_cell_angle_beta   97.46379
_cell_angle_gamma  117.76147
_cell_volume       136.38218
_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 0.16088 0.16088 0.23929 1.00000
  Li2 Li 0.81517 0.81517 0.65417 1.00000
  B1 B 0.14710 0.35041 0.72387 1.00000
  B2 B 0.81973 0.49685 0.27633 1.00000
  B3 B 0.49685 0.81973 0.27633 1.00000
  B4 B 0.35041 0.14710 0.72387 1.00000
  Ir1 Ir 0.71502 0.22261 0.53932 1.00000
  Ir2 Ir 0.09352 0.60939 0.01596 1.00000
  Ir3 Ir 0.56921 0.56921 0.99558 1.00000
  Ir4 Ir 0.60939 0.09352 0.01596 1.00000
  Ir5 Ir 0.22261 0.71502 0.53932 1.00000
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