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Li2(BH)5

Alexandria ALEX

Alex-ID: agm005232236 · Space group: R3m (#160)

Basic Information

Formula
Li2(BH)5
Alex-ID
agm005232236
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
147.02
ų
Cell a
6.4069
Å
Cell b
6.4069
Å
Cell c
6.4069
Å
α angle
51.11
°
β angle
51.11
°
γ angle
51.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2(BH)5
Li
2.00 · 16.7%
B
5.00 · 41.7%
H
5.00 · 41.7%

Energy & Stability

Energy above hull
0.3394
eV/atom
Formation energy
-0.0518
eV/atom
Corrected total energy
-54.0348
eV
Raw total energy
-54.0348
eV

Electronic Structure

Indirect band gap
3.3735
eV
Direct band gap
3.3735
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_114_spg160

Decomposition

LiB3 Li(BH)6 LiH

Computed at

2023-04-21 14:45:20.299662

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: agm005232236).

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 agm005232236
data_agm005232236
_cell_length_a     6.40691
_cell_length_b     6.40691
_cell_length_c     6.40691
_cell_angle_alpha  51.11414
_cell_angle_beta   51.11414
_cell_angle_gamma  51.11414
_cell_volume       147.02176
_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 0.50728 0.50728 0.50728 1.00000
  Li2 Li 0.98068 0.98068 0.98068 1.00000
  B1 B 0.17180 0.17180 0.17180 1.00000
  B2 B 0.35777 0.35777 0.03785 1.00000
  B3 B 0.35777 0.03785 0.35777 1.00000
  B4 B 0.03785 0.35777 0.35777 1.00000
  B5 B 0.32989 0.32989 0.32989 1.00000
  H1 H 0.49526 0.49526 0.81407 1.00000
  H2 H 0.49526 0.81407 0.49526 1.00000
  H3 H 0.81407 0.49526 0.49526 1.00000
  H4 H 0.09989 0.09989 0.09989 1.00000
  H5 H 0.40067 0.40067 0.40067 1.00000
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