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LiPaBO5

Alexandria ALEX

Alex-ID: agm005064397 · Space group: C2/c (#15)

Basic Information

Formula
LiPaBO5
Alex-ID
agm005064397
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
214.60
ų
Cell a
5.5271
Å
Cell b
5.5271
Å
Cell c
8.0308
Å
α angle
109.37
°
β angle
109.37
°
γ angle
93.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPaBO5
Li
2.00 · 12.5%
Pa
2.00 · 12.5%
B
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1889
eV/atom
Formation energy
-3.0224
eV/atom
Corrected total energy
-134.1203
eV
Raw total energy
-127.0974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
7.7293
Total magnetisation
2.0928
μB

Additional Information

Prototype ID

ABCD5_35_spg9

Decomposition

LiBO2 Li3B7O12 LiO8 LiPa3O8

Computed at

2022-07-12 20:25:09.503175

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: agm005064397).

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 agm005064397
data_agm005064397
_cell_length_a     5.52713
_cell_length_b     5.52713
_cell_length_c     8.03079
_cell_angle_alpha  109.36731
_cell_angle_beta   109.36731
_cell_angle_gamma  93.11750
_cell_volume       214.59801
_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 0.34284 0.65716 0.25000 1.00000
  Li2 Li 0.65716 0.34284 0.75000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Pa2 Pa 0.00000 0.00000 0.00000 1.00000
  B1 B 0.64826 0.35174 0.25000 1.00000
  B2 B 0.35174 0.64826 0.75000 1.00000
  O1 O 0.10257 0.89743 0.25000 1.00000
  O2 O 0.89743 0.10257 0.75000 1.00000
  O3 O 0.78902 0.28088 0.11932 1.00000
  O4 O 0.21098 0.71912 0.88068 1.00000
  O5 O 0.71912 0.21098 0.38068 1.00000
  O6 O 0.28088 0.78902 0.61932 1.00000
  O7 O 0.71181 0.63661 0.35977 1.00000
  O8 O 0.28819 0.36339 0.64023 1.00000
  O9 O 0.36339 0.28819 0.14023 1.00000
  O10 O 0.63661 0.71181 0.85977 1.00000
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