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LiPO4

Alexandria ALEX

Alex-ID: agm005291127 · Space group: R3 (#146)

Basic Information

Formula
LiPO4
Alex-ID
agm005291127
Elements
3
Sites
18
Space group
R3 (#146)
Crystal system
trigonal
Volume
241.11
ų
Cell a
7.3978
Å
Cell b
7.3978
Å
Cell c
7.3978
Å
α angle
114.26
°
β angle
114.26
°
γ angle
114.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPO4
Li
3.00 · 16.7%
P
3.00 · 16.7%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3891
eV/atom
Formation energy
-1.9325
eV/atom
Corrected total energy
-116.2543
eV
Raw total energy
-107.8268
eV

Electronic Structure

Indirect band gap
0.8131
eV
Direct band gap
0.8134
eV
DOS at Fermi level
-0.1531
Total magnetisation
6.1403
μB

Additional Information

Prototype ID

ABC4_909_spg146

Decomposition

P2O5 LiPO3 LiO8

Computed at

2023-05-07 14:59:38.531653

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: agm005291127).

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 agm005291127
data_agm005291127
_cell_length_a     7.39784
_cell_length_b     7.39784
_cell_length_c     7.39784
_cell_angle_alpha  114.26260
_cell_angle_beta   114.26260
_cell_angle_gamma  114.26260
_cell_volume       241.11423
_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 0.58087 0.72174 0.29286 1.00000
  Li2 Li 0.72174 0.29286 0.58087 1.00000
  Li3 Li 0.29286 0.58087 0.72174 1.00000
  P1 P 0.89806 0.97131 0.15936 1.00000
  P2 P 0.97131 0.15936 0.89806 1.00000
  P3 P 0.15936 0.89806 0.97131 1.00000
  O1 O 0.96565 0.80288 0.02966 1.00000
  O2 O 0.80288 0.02966 0.96565 1.00000
  O3 O 0.02966 0.96565 0.80288 1.00000
  O4 O 0.63562 0.76614 0.07522 1.00000
  O5 O 0.76614 0.07522 0.63562 1.00000
  O6 O 0.07522 0.63562 0.76614 1.00000
  O7 O 0.14975 0.23284 0.45556 1.00000
  O8 O 0.23284 0.45556 0.14975 1.00000
  O9 O 0.45556 0.14975 0.23284 1.00000
  O10 O 0.44921 0.12852 0.68314 1.00000
  O11 O 0.12852 0.68314 0.44921 1.00000
  O12 O 0.68314 0.44921 0.12852 1.00000
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