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LiCo2(PO4)2

Alexandria ALEX

Alex-ID: agm003212901 · Space group: C2 (#5)

Basic Information

Formula
LiCo2(PO4)2
Alex-ID
agm003212901
Elements
4
Sites
13
Space group
C2 (#5)
Crystal system
monoclinic
Volume
180.40
ų
Cell a
5.1369
Å
Cell b
5.1369
Å
Cell c
6.8951
Å
α angle
89.73
°
β angle
89.73
°
γ angle
97.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCo2(PO4)2
Li
1.00 · 7.7%
Co
2.00 · 15.4%
P
2.00 · 15.4%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0258
eV/atom
Formation energy
-2.2578
eV/atom
Corrected total energy
-95.9985
eV
Raw total energy
-86.6322
eV

Electronic Structure

Indirect band gap
0.6200
eV
Direct band gap
0.6200
eV
DOS at Fermi level
-0.2752
Total magnetisation
7.0001
μB

Additional Information

Prototype ID

AB2C2D8_25_spg5

Decomposition

CoPO4 LiCoPO4

Computed at

2021-12-04 20:10:35.470531

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: agm003212901).

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 agm003212901
data_agm003212901
_cell_length_a     5.13688
_cell_length_b     5.13688
_cell_length_c     6.89506
_cell_angle_alpha  89.73115
_cell_angle_beta   89.73115
_cell_angle_gamma  97.44872
_cell_volume       180.40384
_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 0.49047 0.50953 0.00000 1.00000
  Co1 Co 0.00872 0.99128 0.00000 1.00000
  Co2 Co 0.49707 0.50293 0.50000 1.00000
  P1 P 0.50111 0.00193 0.24959 1.00000
  P2 P 0.99807 0.49889 0.75041 1.00000
  O1 O 0.69431 0.45525 0.74806 1.00000
  O2 O 0.10462 0.79260 0.79526 1.00000
  O3 O 0.09633 0.34574 0.93080 1.00000
  O4 O 0.58185 0.87896 0.43728 1.00000
  O5 O 0.65426 0.90367 0.06920 1.00000
  O6 O 0.12104 0.41815 0.56272 1.00000
  O7 O 0.20740 0.89538 0.20474 1.00000
  O8 O 0.54475 0.30569 0.25194 1.00000
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