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HEAS Data Platform · Materials Science Database

LiPaPO5

Alexandria ALEX

Alex-ID: agm005065720 · Space group: C2/c (#15)

Basic Information

Formula
LiPaPO5
Alex-ID
agm005065720
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
242.02
ų
Cell a
5.8579
Å
Cell b
5.8579
Å
Cell c
8.0628
Å
α angle
109.71
°
β angle
109.71
°
γ angle
91.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPaPO5
Li
2.00 · 12.5%
Pa
2.00 · 12.5%
P
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1154
eV/atom
Formation energy
-3.1753
eV/atom
Corrected total energy
-134.0318
eV
Raw total energy
-127.0089
eV

Electronic Structure

Indirect band gap
0.3879
eV
Direct band gap
0.4206
eV
DOS at Fermi level
0.2183
Total magnetisation
2.0141
μB

Additional Information

Prototype ID

ABCD5_35_spg9

Decomposition

LiPa4O10 PaPO5 Li3PO4 P

Computed at

2022-07-12 21:18:04.558814

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: agm005065720).

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 agm005065720
data_agm005065720
_cell_length_a     5.85795
_cell_length_b     5.85795
_cell_length_c     8.06276
_cell_angle_alpha  109.71402
_cell_angle_beta   109.71402
_cell_angle_gamma  91.62049
_cell_volume       242.02416
_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 0.32743 0.67257 0.25000 1.00000
  Li2 Li 0.67257 0.32743 0.75000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Pa2 Pa 0.00000 0.00000 0.00000 1.00000
  P1 P 0.63344 0.36656 0.25000 1.00000
  P2 P 0.36656 0.63344 0.75000 1.00000
  O1 O 0.10040 0.89960 0.25000 1.00000
  O2 O 0.89960 0.10040 0.75000 1.00000
  O3 O 0.75222 0.27379 0.09941 1.00000
  O4 O 0.24778 0.72621 0.90059 1.00000
  O5 O 0.72621 0.24778 0.40059 1.00000
  O6 O 0.27379 0.75222 0.59941 1.00000
  O7 O 0.68958 0.65258 0.34451 1.00000
  O8 O 0.31042 0.34742 0.65549 1.00000
  O9 O 0.34742 0.31042 0.15549 1.00000
  O10 O 0.65258 0.68958 0.84451 1.00000
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