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Li2B2H5

Alexandria ALEX

Alex-ID: agm007309944 · Space group: Ima2 (#46)

Basic Information

Formula
Li2B2H5
Alex-ID
agm007309944
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
173.05
ų
Cell a
8.1504
Å
Cell b
8.1504
Å
Cell c
8.1504
Å
α angle
157.12
°
β angle
124.22
°
γ angle
61.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2B2H5
Li
4.00 · 22.2%
B
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1225
eV/atom
Formation energy
-0.3091
eV/atom
Corrected total energy
-72.3257
eV
Raw total energy
-72.3257
eV

Electronic Structure

Indirect band gap
1.6730
eV
Direct band gap
1.6730
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1566_spg46

Decomposition

LiBH4 Li(BH)6 LiH

Computed at

2024-02-09 04:07:45

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: agm007309944).

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 agm007309944
data_agm007309944
_cell_length_a     8.15044
_cell_length_b     8.15044
_cell_length_c     8.15044
_cell_angle_alpha  157.12163
_cell_angle_beta   124.22328
_cell_angle_gamma  61.06928
_cell_volume       173.04759
_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 0.21525 0.64550 0.59507 1.00000
  Li2 Li 0.78475 0.37982 0.43024 1.00000
  Li3 Li 0.55043 0.14550 0.43024 1.00000
  Li4 Li 0.44957 0.87982 0.59507 1.00000
  B1 B 0.00000 0.15798 0.15798 1.00000
  B2 B 0.50000 0.65798 0.15798 1.00000
  B3 B 0.45628 0.25413 0.21042 1.00000
  B4 B 0.54372 0.75413 0.79785 1.00000
  H1 H 0.35421 0.81761 0.27379 1.00000
  H2 H 0.64579 0.91958 0.46340 1.00000
  H3 H 0.04382 0.31761 0.46340 1.00000
  H4 H 0.95618 0.41958 0.27379 1.00000
  H5 H 0.15045 0.00065 0.05873 1.00000
  H6 H 0.84955 0.90829 0.85020 1.00000
  H7 H 0.44192 0.50065 0.85020 1.00000
  H8 H 0.55808 0.40829 0.05873 1.00000
  H9 H 0.28998 0.25244 0.04242 1.00000
  H10 H 0.71002 0.75244 0.96246 1.00000
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