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Li(PO3)2

Alexandria ALEX

Alex-ID: agm005771555 · Space group: C2/c (#15)

Basic Information

Formula
Li(PO3)2
Alex-ID
agm005771555
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
218.39
ų
Cell a
5.0012
Å
Cell b
6.7816
Å
Cell c
6.7816
Å
α angle
84.14
°
β angle
77.21
°
γ angle
77.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(PO3)2
Li
2.00 · 11.1%
P
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0983
eV/atom
Formation energy
-2.3751
eV/atom
Corrected total energy
-127.7179
eV
Raw total energy
-119.2904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0176
eV
DOS at Fermi level
11.2244
Total magnetisation
2.0721
μB

Additional Information

Prototype ID

AB2C6_559_spg15

Decomposition

P2O5 LiPO3 LiO8

Computed at

2023-07-08 14:13:58.902763

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: agm005771555).

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 agm005771555
data_agm005771555
_cell_length_a     5.00121
_cell_length_b     6.78160
_cell_length_c     6.78160
_cell_angle_alpha  84.13803
_cell_angle_beta   77.20791
_cell_angle_gamma  77.20790
_cell_volume       218.38933
_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 0.25000 0.10337 0.89663 1.00000
  Li2 Li 0.75000 0.89663 0.10337 1.00000
  P1 P 0.25356 0.62744 0.80223 1.00000
  P2 P 0.24644 0.19777 0.37256 1.00000
  P3 P 0.74644 0.37256 0.19777 1.00000
  P4 P 0.75356 0.80223 0.62744 1.00000
  O1 O 0.54229 0.64837 0.64531 1.00000
  O2 O 0.95771 0.35469 0.35163 1.00000
  O3 O 0.45771 0.35163 0.35469 1.00000
  O4 O 0.04229 0.64531 0.64837 1.00000
  O5 O 0.79725 0.88695 0.41106 1.00000
  O6 O 0.70275 0.58894 0.11305 1.00000
  O7 O 0.20275 0.11305 0.58894 1.00000
  O8 O 0.29725 0.41106 0.88695 1.00000
  O9 O 0.15870 0.79685 0.94400 1.00000
  O10 O 0.34130 0.05600 0.20315 1.00000
  O11 O 0.84130 0.20315 0.05600 1.00000
  O12 O 0.65870 0.94400 0.79685 1.00000
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