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Li2BH4

Alexandria ALEX

Alex-ID: agm003440909 · Space group: Fmm2 (#42)

Basic Information

Formula
Li2BH4
Alex-ID
agm003440909
Elements
3
Sites
7
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
55.97
ų
Cell a
4.5376
Å
Cell b
4.5376
Å
Cell c
4.0446
Å
α angle
118.70
°
β angle
118.70
°
γ angle
98.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2BH4
Li
2.00 · 28.6%
B
1.00 · 14.3%
H
4.00 · 57.1%

Energy & Stability

Energy above hull
0.3182
eV/atom
Formation energy
-0.1271
eV/atom
Corrected total energy
-24.3538
eV
Raw total energy
-24.3538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0609
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_34_spg121

Decomposition

LiBH4 Li(BH)6 LiH

Computed at

2022-02-17 16:36:14.842583

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: agm003440909).

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 agm003440909
data_agm003440909
_cell_length_a     4.53762
_cell_length_b     4.53762
_cell_length_c     4.04459
_cell_angle_alpha  118.70059
_cell_angle_beta   118.70059
_cell_angle_gamma  98.27321
_cell_volume       55.96877
_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 0.23336 0.76664 0.50000 1.00000
  Li2 Li 0.73336 0.26664 0.50000 1.00000
  B1 B 0.02225 0.97775 0.00000 1.00000
  H1 H 0.74727 0.89389 1.00000 1.00000
  H2 H 0.10611 0.25273 0.00000 1.00000
  H3 H 0.30561 0.14813 0.45374 1.00000
  H4 H 0.85187 0.69439 0.54626 1.00000
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