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LiBH3

Alexandria ALEX

Alex-ID: agm095065844 · Space group: C2 (#5)

Basic Information

Formula
LiBH3
Alex-ID
agm095065844
Elements
3
Sites
10
Space group
C2 (#5)
Crystal system
monoclinic
Volume
80.02
ų
Cell a
4.0979
Å
Cell b
4.5733
Å
Cell c
5.7184
Å
α angle
128.77
°
β angle
73.26
°
γ angle
100.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiBH3
Li
2.00 · 20.0%
B
2.00 · 20.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0355
eV/atom
Formation energy
-0.3960
eV/atom
Corrected total energy
-40.5813
eV
Raw total energy
-40.5813
eV

Electronic Structure

Indirect band gap
5.2529
eV
Direct band gap
5.3913
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1793_spg1

Decomposition

LiBH4 Li(BH)6 LiH

Computed at

2025-05-26 21:04:01

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: agm095065844).

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 agm095065844
data_agm095065844
_cell_length_a     4.09785
_cell_length_b     4.57326
_cell_length_c     5.71842
_cell_angle_alpha  128.76670
_cell_angle_beta   73.26484
_cell_angle_gamma  100.29602
_cell_volume       80.01855
_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 0.00037 0.54619 0.69902 1.00000
  Li2 Li 0.49939 0.43320 0.14263 1.00000
  B1 B 0.57436 0.81404 0.67153 1.00000
  B2 B 0.42578 0.81424 0.99476 1.00000
  H1 H 0.34071 0.81482 0.57496 1.00000
  H2 H 0.65921 0.81396 0.09181 1.00000
  H3 H 0.76416 0.54733 0.44868 1.00000
  H4 H 0.23592 0.54835 0.95087 1.00000
  H5 H 0.74510 0.09413 0.72316 1.00000
  H6 H 0.25502 0.09515 0.22399 1.00000
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