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LiPa2O5

Alexandria ALEX

Alex-ID: agm005946212 · Space group: C2/c (#15)

Basic Information

Formula
LiPa2O5
Alex-ID
agm005946212
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
193.88
ų
Cell a
5.3617
Å
Cell b
5.8465
Å
Cell c
6.7663
Å
α angle
94.95
°
β angle
113.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPa2O5
Li
2.00 · 12.5%
Pa
4.00 · 25.0%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0609
eV/atom
Formation energy
-3.6962
eV/atom
Corrected total energy
-150.5433
eV
Raw total energy
-143.5204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
8.8830
Total magnetisation
2.1523
μB

Additional Information

Prototype ID

AB2C5_167_spg15

Decomposition

LiPa4O10 Li3PaO4 PaO2

Computed at

2023-08-28 10:36:31

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: agm005946212).

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 agm005946212
data_agm005946212
_cell_length_a     5.36173
_cell_length_b     5.84649
_cell_length_c     6.76633
_cell_angle_alpha  94.95284
_cell_angle_beta   113.34124
_cell_angle_gamma  89.99999
_cell_volume       193.88478
_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 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.12908 0.43753 0.78556 1.00000
  Pa2 Pa 0.65648 0.93753 0.78556 1.00000
  Pa3 Pa 0.87092 0.56247 0.21444 1.00000
  Pa4 Pa 0.34352 0.06247 0.21444 1.00000
  O1 O 0.52464 0.58761 0.82268 1.00000
  O2 O 0.06015 0.75000 0.00000 1.00000
  O3 O 0.93985 0.25000 1.00000 1.00000
  O4 O 0.85300 0.67215 0.56031 1.00000
  O5 O 0.14700 0.32785 0.43969 1.00000
  O6 O 0.70731 0.17215 0.56031 1.00000
  O7 O 0.29269 0.82785 0.43969 1.00000
  O8 O 0.47536 0.41239 0.17732 1.00000
  O9 O 0.29804 0.08761 0.82268 1.00000
  O10 O 0.70196 0.91239 0.17732 1.00000
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