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LiCoPO4

Alexandria ALEX

Alex-ID: agm003281186 · Space group: P6_222 (#180)

Alexandria Database API

Basic Information

Formula
LiCoPO4
Alex-ID
agm003281186
Elements
4
Sites
21
Space group
P6_222 (#180)
Crystal system
hexagonal
Volume
306.15
ų
Cell a
5.2872
Å
Cell b
5.2872
Å
Cell c
12.6460
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCoPO4
Li
3.00 · 14.3%
Co
3.00 · 14.3%
P
3.00 · 14.3%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0662
eV/atom
Formation energy
-2.3515
eV/atom
Corrected total energy
-152.2222
eV
Raw total energy
-138.1727
eV

Electronic Structure

Indirect band gap
2.8430
eV
Direct band gap
2.9103
eV
DOS at Fermi level
0.0000
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

ABCD4_41_spg180

Decomposition

LiCoPO4

Computed at

2022-01-14 05:34:46

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: agm003281186).

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 agm003281186
data_agm003281186
_cell_length_a     5.28718
_cell_length_b     5.28718
_cell_length_c     12.64601
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       306.14820
_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 0.33333 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Li3 Li 0.00000 0.00000 0.66667 1.00000
  Co1 Co 0.00000 0.50000 0.83333 1.00000
  Co2 Co 0.50000 0.00000 0.16667 1.00000
  Co3 Co 0.50000 0.50000 0.50000 1.00000
  P1 P 0.00000 0.50000 0.33333 1.00000
  P2 P 0.50000 0.00000 0.66667 1.00000
  P3 P 0.50000 0.50000 0.00000 1.00000
  O1 O 0.77754 0.59712 0.93181 1.00000
  O2 O 0.81958 0.59712 0.40152 1.00000
  O3 O 0.81958 0.22246 0.26514 1.00000
  O4 O 0.77754 0.18042 0.73486 1.00000
  O5 O 0.40288 0.18042 0.59848 1.00000
  O6 O 0.40288 0.22246 0.06819 1.00000
  O7 O 0.59712 0.77754 0.06819 1.00000
  O8 O 0.59712 0.81958 0.59848 1.00000
  O9 O 0.18042 0.77754 0.26514 1.00000
  O10 O 0.22246 0.81958 0.73486 1.00000
  O11 O 0.18042 0.40288 0.40152 1.00000
  O12 O 0.22246 0.40288 0.93181 1.00000
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