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Li(B3H)2

Alexandria ALEX

Alex-ID: agm005693186 · Space group: P-1 (#2)

Basic Information

Formula
Li(B3H)2
Alex-ID
agm005693186
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
74.56
ų
Cell a
5.5087
Å
Cell b
3.2537
Å
Cell c
4.9708
Å
α angle
118.63
°
β angle
86.48
°
γ angle
106.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(B3H)2
Li
1.00 · 11.1%
B
6.00 · 66.7%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3269
eV/atom
Formation energy
0.0669
eV/atom
Corrected total energy
-47.8554
eV
Raw total energy
-47.8554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2234
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2472_spg2

Decomposition

LiB3 Li(BH)6 B

Computed at

2023-07-07 07:39:08.777564

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: agm005693186).

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 agm005693186
data_agm005693186
_cell_length_a     5.50871
_cell_length_b     3.25370
_cell_length_c     4.97077
_cell_angle_alpha  118.62672
_cell_angle_beta   86.48453
_cell_angle_gamma  106.78642
_cell_volume       74.55581
_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 0.00000 0.00000 0.00000 1.00000
  B1 B 0.59798 0.78950 0.15205 1.00000
  B2 B 0.57796 0.80595 0.52738 1.00000
  B3 B 0.62062 0.29797 0.15403 1.00000
  B4 B 0.40202 0.21050 0.84795 1.00000
  B5 B 0.42204 0.19405 0.47262 1.00000
  B6 B 0.37938 0.70203 0.84597 1.00000
  H1 H 0.20272 0.99705 0.35562 1.00000
  H2 H 0.79728 0.00295 0.64438 1.00000
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