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LiCoPO4

Alexandria ALEX

Alex-ID: agm003281185 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
LiCoPO4
Alex-ID
agm003281185
Elements
4
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
162.15
ų
Cell a
4.8051
Å
Cell b
5.2139
Å
Cell c
7.5598
Å
α angle
103.52
°
β angle
90.00
°
γ angle
117.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCoPO4
Li
2.00 · 14.3%
Co
2.00 · 14.3%
P
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0748
eV/atom
Formation energy
-2.3429
eV/atom
Corrected total energy
-101.3610
eV
Raw total energy
-91.9946
eV

Electronic Structure

Indirect band gap
2.6915
eV
Direct band gap
2.7019
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0533
μB

Additional Information

Prototype ID

ABCD4_35_spg5

Decomposition

LiCoPO4

Computed at

2022-01-13 23:31:40

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: agm003281185).

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 agm003281185
data_agm003281185
_cell_length_a     4.80508
_cell_length_b     5.21390
_cell_length_c     7.55982
_cell_angle_alpha  103.52409
_cell_angle_beta   90.00000
_cell_angle_gamma  117.43844
_cell_volume       162.15115
_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 0.09336 0.00000 0.50000 1.00000
  Li2 Li 0.03138 0.00000 0.00000 1.00000
  Co1 Co 0.70062 0.33188 0.80512 1.00000
  Co2 Co 0.36874 0.66812 0.19488 1.00000
  P1 P 0.64841 0.33374 0.23491 1.00000
  P2 P 0.31467 0.66626 0.76509 1.00000
  O1 O 0.06412 0.35320 0.64785 1.00000
  O2 O 0.71093 0.64680 0.35215 1.00000
  O3 O 0.41953 0.07779 0.31647 1.00000
  O4 O 0.34175 0.92221 0.68353 1.00000
  O5 O 0.48468 0.31278 0.04606 1.00000
  O6 O 0.17190 0.68722 0.95394 1.00000
  O7 O 0.95025 0.30247 0.19940 1.00000
  O8 O 0.64778 0.69753 0.80060 1.00000
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