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LiGaBH3O5

Alexandria ALEX

Alex-ID: agm003228907 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
LiGaBH3O5
Alex-ID
agm003228907
Elements
5
Sites
22
Space group
Cc (#9)
Crystal system
monoclinic
Volume
251.48
ų
Cell a
4.8605
Å
Cell b
4.8605
Å
Cell c
12.2859
Å
α angle
89.64
°
β angle
89.64
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiGaBH3O5
Li
2.00 · 9.1%
Ga
2.00 · 9.1%
B
2.00 · 9.1%
H
6.00 · 27.3%
O
10.00 · 45.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0987
eV/atom
Corrected total energy
-138.4337
eV
Raw total energy
-131.4108
eV

Electronic Structure

Indirect band gap
4.4914
eV
Direct band gap
4.7083
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3E5_3_spg9

Decomposition

LiGaBH3O5

Computed at

2021-12-19 02:58:02.555437

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: agm003228907).

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 agm003228907
data_agm003228907
_cell_length_a     4.86049
_cell_length_b     4.86049
_cell_length_c     12.28587
_cell_angle_alpha  89.64339
_cell_angle_beta   89.64339
_cell_angle_gamma  119.94632
_cell_volume       251.47611
_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 0.99019 0.99379 0.84885 1.00000
  Li2 Li 0.99379 0.99019 0.34885 1.00000
  Ga1 Ga 0.32645 0.66135 0.73061 1.00000
  Ga2 Ga 0.66135 0.32645 0.23061 1.00000
  B1 B 0.65668 0.32688 0.78254 1.00000
  B2 B 0.32688 0.65668 0.28254 1.00000
  H1 H 0.53824 0.76399 0.55140 1.00000
  H2 H 0.76399 0.53824 0.05140 1.00000
  H3 H 0.89585 0.12575 0.03798 1.00000
  H4 H 0.22527 0.12452 0.03765 1.00000
  H5 H 0.12575 0.89585 0.53798 1.00000
  H6 H 0.12452 0.22527 0.53765 1.00000
  O1 O 0.00389 0.01216 0.00997 1.00000
  O2 O 0.01216 0.00389 0.50997 1.00000
  O3 O 0.31762 0.65230 0.57926 1.00000
  O4 O 0.65230 0.31762 0.07926 1.00000
  O5 O 0.65145 0.60802 0.78593 1.00000
  O6 O 0.94237 0.33123 0.78127 1.00000
  O7 O 0.37542 0.04099 0.78265 1.00000
  O8 O 0.60802 0.65145 0.28593 1.00000
  O9 O 0.33123 0.94237 0.28127 1.00000
  O10 O 0.04099 0.37542 0.28265 1.00000
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