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LiGaPO5

Alexandria ALEX

Alex-ID: agm005285140 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
LiGaPO5
Alex-ID
agm005285140
Elements
4
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
191.54
ų
Cell a
4.6456
Å
Cell b
7.0536
Å
Cell c
6.0446
Å
α angle
75.57
°
β angle
92.35
°
γ angle
92.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiGaPO5
Li
2.00 · 12.5%
Ga
2.00 · 12.5%
P
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.2804
eV/atom
Formation energy
-2.2036
eV/atom
Corrected total energy
-105.5462
eV
Raw total energy
-98.5233
eV

Electronic Structure

Indirect band gap
0.8373
eV
Direct band gap
0.9524
eV
DOS at Fermi level
-0.0875
Total magnetisation
2.0004
μB

Additional Information

Prototype ID

ABCD5_318_spg2

Decomposition

LiO8 GaPO4 Ga2O3 Li3PO4

Computed at

2023-05-07 05:51:02.879916

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: agm005285140).

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 agm005285140
data_agm005285140
_cell_length_a     4.64557
_cell_length_b     7.05363
_cell_length_c     6.04464
_cell_angle_alpha  75.56515
_cell_angle_beta   92.35076
_cell_angle_gamma  92.48594
_cell_volume       191.54479
_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 0.52276 0.78501 0.71416 1.00000
  Li2 Li 0.47724 0.21499 0.28584 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  P1 P 0.58221 0.32783 0.76797 1.00000
  P2 P 0.41779 0.67217 0.23203 1.00000
  O1 O 0.73167 0.53622 0.73635 1.00000
  O2 O 0.26833 0.46378 0.26365 1.00000
  O3 O 0.71194 0.26283 0.56041 1.00000
  O4 O 0.28806 0.73717 0.43959 1.00000
  O5 O 0.67202 0.18951 0.99873 1.00000
  O6 O 0.32798 0.81049 0.00127 1.00000
  O7 O 0.24951 0.33321 0.75252 1.00000
  O8 O 0.75049 0.66679 0.24748 1.00000
  O9 O 0.87758 0.94450 0.73325 1.00000
  O10 O 0.12242 0.05550 0.26675 1.00000
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