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Li(BH)4

Alexandria ALEX

Alex-ID: agm005230719 · Space group: I-42m (#121)

Basic Information

Formula
Li(BH)4
Alex-ID
agm005230719
Elements
3
Sites
18
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
161.17
ų
Cell a
6.5736
Å
Cell b
6.5736
Å
Cell c
6.5736
Å
α angle
130.35
°
β angle
130.35
°
γ angle
72.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(BH)4
Li
2.00 · 11.1%
B
8.00 · 44.4%
H
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1798
eV/atom
Formation energy
-0.2135
eV/atom
Corrected total energy
-87.0083
eV
Raw total energy
-87.0083
eV

Electronic Structure

Indirect band gap
1.6197
eV
Direct band gap
2.4708
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_250_spg121

Decomposition

LiB3 Li(BH)6 LiH

Computed at

2023-05-07 13:49:20.743209

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: agm005230719).

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 agm005230719
data_agm005230719
_cell_length_a     6.57359
_cell_length_b     6.57359
_cell_length_c     6.57359
_cell_angle_alpha  130.34704
_cell_angle_beta   130.34704
_cell_angle_gamma  72.85257
_cell_volume       161.17278
_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 0.25000 0.75000 0.50000 1.00000
  Li2 Li 0.75000 0.25000 0.50000 1.00000
  B1 B 0.22753 0.02124 0.00000 1.00000
  B2 B 0.02124 0.22753 0.00000 1.00000
  B3 B 0.97876 0.97876 0.20629 1.00000
  B4 B 0.77247 0.77247 0.79371 1.00000
  B5 B 0.80711 0.13152 0.00000 1.00000
  B6 B 0.13152 0.80711 0.00000 1.00000
  B7 B 0.86848 0.86848 0.67559 1.00000
  B8 B 0.19289 0.19289 0.32441 1.00000
  H1 H 0.41529 0.00755 0.00000 1.00000
  H2 H 0.00755 0.41529 0.00000 1.00000
  H3 H 0.99245 0.99245 0.40775 1.00000
  H4 H 0.58471 0.58471 0.59225 1.00000
  H5 H 0.63056 0.25365 0.00000 1.00000
  H6 H 0.25365 0.63056 0.00000 1.00000
  H7 H 0.74635 0.74635 0.37691 1.00000
  H8 H 0.36944 0.36944 0.62309 1.00000
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