Navigation

HEAS Data Platform · Materials Science Database

LiGaP2O7

Alexandria ALEX

Alex-ID: agm021686518 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
LiGaP2O7
Alex-ID
agm021686518
Elements
4
Sites
22
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
259.50
ų
Cell a
4.8359
Å
Cell b
8.1230
Å
Cell c
6.9633
Å
α angle
90.00
°
β angle
108.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiGaP2O7
Li
2.00 · 9.1%
Ga
2.00 · 9.1%
P
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-2.6349
eV/atom
Corrected total energy
-158.9093
eV
Raw total energy
-149.0773
eV

Electronic Structure

Indirect band gap
4.4638
eV
Direct band gap
4.5043
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D7_4_spg4

Decomposition

LiPO3 GaPO4

Computed at

2025-01-22 19:10:13

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: agm021686518).

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 agm021686518
data_agm021686518
_cell_length_a     4.83594
_cell_length_b     8.12296
_cell_length_c     6.96330
_cell_angle_alpha  90.00000
_cell_angle_beta   108.43407
_cell_angle_gamma  90.00000
_cell_volume       259.49809
_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 0.17940 0.61738 0.17542 1.00000
  Li2 Li 0.82060 0.11738 0.82458 1.00000
  Ga1 Ga 0.78167 0.75137 0.76573 1.00000
  Ga2 Ga 0.21833 0.25137 0.23427 1.00000
  P1 P 0.39554 0.93361 0.01827 1.00000
  P2 P 0.60446 0.43361 0.98173 1.00000
  P3 P 0.21644 0.53488 0.58670 1.00000
  P4 P 0.78356 0.03488 0.41330 1.00000
  O1 O 0.17797 0.79076 0.97712 1.00000
  O2 O 0.82203 0.29076 0.02288 1.00000
  O3 O 0.75263 0.60198 0.99224 1.00000
  O4 O 0.24737 0.10198 0.00776 1.00000
  O5 O 0.59102 0.90235 0.25110 1.00000
  O6 O 0.40898 0.40235 0.74890 1.00000
  O7 O 0.05248 0.07644 0.35478 1.00000
  O8 O 0.94752 0.57644 0.64522 1.00000
  O9 O 0.13476 0.44355 0.38381 1.00000
  O10 O 0.86524 0.94355 0.61619 1.00000
  O11 O 0.59686 0.18630 0.41908 1.00000
  O12 O 0.40314 0.68630 0.58092 1.00000
  O13 O 0.40163 0.43188 0.11171 1.00000
  O14 O 0.59837 0.93188 0.88829 1.00000
Get direct link