Li(PO3)3

Alexandria ALEX

Alex-ID: agm005997502 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Li(PO3)3

Alex-ID

agm005997502

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

361.28

Å³

Cell a

6.6720

Cell b

8.0353

Cell c

8.1260

α angle

79.01

β angle

65.76

γ angle

65.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li(PO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.1167

eV/atom

Formation energy

-2.2682

eV/atom

Corrected total energy

-184.5066

Raw total energy

-171.8654

Electronic Structure

Indirect band gap

0.2282

Direct band gap

0.2867

DOS at Fermi level

2.5958

Total magnetisation

4.0767

μB

Additional Information

Prototype ID

AB3C9_344_spg9

Decomposition

P2O5 LiPO3 LiO8

Computed at

2023-08-10 00:17:04.381258

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: agm005997502).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005997502
data_agm005997502
_cell_length_a     6.67199
_cell_length_b     8.03531
_cell_length_c     8.12600
_cell_angle_alpha  79.00857
_cell_angle_beta   65.76165
_cell_angle_gamma  65.47015
_cell_volume       361.28237
_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 0.99655 0.44604 0.02671 1.00000
  Li2 Li 0.53069 0.94604 0.52671 1.00000
  P1 P 0.79624 0.52341 0.68155 1.00000
  P2 P 0.99880 0.02341 0.18155 1.00000
  P3 P 0.96186 0.98231 0.83161 1.00000
  P4 P 0.22422 0.48231 0.33161 1.00000
  P5 P 0.56612 0.26759 0.72023 1.00000
  P6 P 0.44606 0.76759 0.22023 1.00000
  O1 O 0.41184 0.29352 0.27243 1.00000
  O2 O 0.02220 0.79352 0.77243 1.00000
  O3 O 0.32831 0.38236 0.84599 1.00000
  O4 O 0.44334 0.88236 0.34599 1.00000
  O5 O 0.15652 0.04670 0.70482 1.00000
  O6 O 0.09196 0.54670 0.20482 1.00000
  O7 O 0.69387 0.67747 0.08246 1.00000
  O8 O 0.54620 0.17747 0.58246 1.00000
  O9 O 0.87005 0.95036 0.36269 1.00000
  O10 O 0.81690 0.45036 0.86269 1.00000
  O11 O 0.63796 0.71349 0.66097 1.00000
  O12 O 0.98757 0.21349 0.16097 1.00000
  O13 O 0.34232 0.61645 0.33805 1.00000
  O14 O 0.70319 0.11645 0.83805 1.00000
  O15 O 0.73490 0.37811 0.61240 1.00000
  O16 O 0.27459 0.87811 0.11240 1.00000
  O17 O 0.91738 0.97968 0.03793 1.00000
  O18 O 0.06501 0.47968 0.53793 1.00000

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