Li3Ga(BO3)2

Alexandria ALEX

Alex-ID: agm003229802 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Li3Ga(BO3)2

Alex-ID

agm003229802

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

245.63

Å³

Cell a

4.9718

Cell b

6.3922

Cell c

8.0657

α angle

73.42

β angle

91.05

γ angle

90.82

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li3Ga(BO3)2

6.00 · 25.0%

2.00 · 8.3%

4.00 · 16.7%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0070

eV/atom

Formation energy

-2.6111

eV/atom

Corrected total energy

-166.4152

Raw total energy

-157.9877

Electronic Structure

Indirect band gap

4.0756

Direct band gap

4.2341

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D6_4_spg2

Decomposition

LiGaO2 LiBO2

Computed at

2021-12-10 23:12:20.825175

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: agm003229802).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003229802
data_agm003229802
_cell_length_a     4.97181
_cell_length_b     6.39224
_cell_length_c     8.06569
_cell_angle_alpha  73.42478
_cell_angle_beta   91.04515
_cell_angle_gamma  90.82473
_cell_volume       245.63182
_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 0.32199 0.40478 0.42638 1.00000
  Li2 Li 0.16919 0.24124 0.10983 1.00000
  Li3 Li 0.83081 0.75876 0.89017 1.00000
  Li4 Li 0.82318 0.46489 0.23855 1.00000
  Li5 Li 0.67801 0.59522 0.57362 1.00000
  Li6 Li 0.17682 0.53511 0.76145 1.00000
  Ga1 Ga 0.35252 0.05509 0.77167 1.00000
  Ga2 Ga 0.64748 0.94491 0.22833 1.00000
  B1 B 0.34166 0.67411 0.07004 1.00000
  B2 B 0.16259 0.82062 0.40886 1.00000
  B3 B 0.65834 0.32589 0.92996 1.00000
  B4 B 0.83741 0.17938 0.59114 1.00000
  O1 O 0.70346 0.33650 0.47125 1.00000
  O2 O 0.11992 0.17502 0.59241 1.00000
  O3 O 0.88008 0.82498 0.40759 1.00000
  O4 O 0.70741 0.01930 0.72244 1.00000
  O5 O 0.79045 0.49168 0.81926 1.00000
  O6 O 0.61070 0.73413 0.10190 1.00000
  O7 O 0.20955 0.50832 0.18074 1.00000
  O8 O 0.22362 0.78570 0.90905 1.00000
  O9 O 0.29259 0.98070 0.27756 1.00000
  O10 O 0.77638 0.21430 0.09095 1.00000
  O11 O 0.38930 0.26587 0.89810 1.00000
  O12 O 0.29654 0.66350 0.52875 1.00000

Get direct link