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Li2Co2P2O9

Alexandria ALEX

Alex-ID: agm005288923 · Space group: P-1 (#2)

Basic Information

Formula
Li2Co2P2O9
Alex-ID
agm005288923
Elements
4
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
268.62
ų
Cell a
4.9630
Å
Cell b
7.5591
Å
Cell c
8.5066
Å
α angle
63.40
°
β angle
74.49
°
γ angle
72.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Co2P2O9
Li
2.00 · 13.3%
Co
2.00 · 13.3%
P
2.00 · 13.3%
O
9.00 · 60.0%

Energy & Stability

Energy above hull
0.0847
eV/atom
Formation energy
-2.2044
eV/atom
Corrected total energy
-106.5852
eV
Raw total energy
-96.5166
eV

Electronic Structure

Indirect band gap
1.0865
eV
Direct band gap
1.1194
eV
DOS at Fermi level
-0.0213
Total magnetisation
7.9597
μB

Additional Information

Prototype ID

A2B2C2D9_22_spg2

Decomposition

CoPO4 LiCoPO4 LiO8

Computed at

2023-05-06 22:45:56.457089

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: agm005288923).

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 agm005288923
data_agm005288923
_cell_length_a     4.96305
_cell_length_b     7.55906
_cell_length_c     8.50663
_cell_angle_alpha  63.39640
_cell_angle_beta   74.49106
_cell_angle_gamma  72.32421
_cell_volume       268.62113
_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 0.32311 0.88314 0.57593 1.00000
  Li2 Li 0.67689 0.11686 0.42407 1.00000
  Co1 Co 0.82279 0.24398 0.99609 1.00000
  Co2 Co 0.17721 0.75602 0.00391 1.00000
  P1 P 0.80306 0.70971 0.78723 1.00000
  P2 P 0.19694 0.29029 0.21277 1.00000
  O1 O 0.08851 0.75376 0.79445 1.00000
  O2 O 0.41937 0.26512 0.05305 1.00000
  O3 O 0.29185 0.14642 0.39290 1.00000
  O4 O 0.00000 0.00000 0.00000 1.00000
  O5 O 0.86788 0.48625 0.80553 1.00000
  O6 O 0.13212 0.51375 0.19447 1.00000
  O7 O 0.70815 0.85358 0.60710 1.00000
  O8 O 0.58063 0.73487 0.94695 1.00000
  O9 O 0.91149 0.24624 0.20555 1.00000
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