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LiCoP2O7

Alexandria ALEX

Alex-ID: agm005252352 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LiCoP2O7
Alex-ID
agm005252352
Elements
4
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
261.09
ų
Cell a
5.0929
Å
Cell b
6.7947
Å
Cell c
8.1258
Å
α angle
68.40
°
β angle
87.33
°
γ angle
87.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCoP2O7
Li
2.00 · 9.1%
Co
2.00 · 9.1%
P
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0376
eV/atom
Formation energy
-2.3552
eV/atom
Corrected total energy
-160.9446
eV
Raw total energy
-147.3646
eV

Electronic Structure

Indirect band gap
0.9656
eV
Direct band gap
0.9732
eV
DOS at Fermi level
-0.0523
Total magnetisation
0.0458
μB

Additional Information

Prototype ID

ABC2D7_150_spg1

Decomposition

LiCoP2O7

Computed at

2023-05-09 01:05:44.739271

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: agm005252352).

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 agm005252352
data_agm005252352
_cell_length_a     5.09295
_cell_length_b     6.79469
_cell_length_c     8.12584
_cell_angle_alpha  68.39738
_cell_angle_beta   87.32517
_cell_angle_gamma  87.77252
_cell_volume       261.08756
_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 0.28183 0.82143 0.99142 1.00000
  Li2 Li 0.77999 0.18845 0.43039 1.00000
  Co1 Co 0.76211 0.79480 0.26964 1.00000
  Co2 Co 0.23810 0.22909 0.72783 1.00000
  P1 P 0.71807 0.53993 0.69254 1.00000
  P2 P 0.28175 0.45749 0.30582 1.00000
  P3 P 0.23847 0.11156 0.17439 1.00000
  P4 P 0.76592 0.89645 0.82667 1.00000
  O1 O 0.81789 0.69920 0.51424 1.00000
  O2 O 0.70484 0.66387 0.82779 1.00000
  O3 O 0.90193 0.35120 0.77388 1.00000
  O4 O 0.14821 0.29734 0.47287 1.00000
  O5 O 0.58772 0.05785 0.69232 1.00000
  O6 O 0.44637 0.97199 0.29597 1.00000
  O7 O 0.43339 0.47597 0.68799 1.00000
  O8 O 0.05905 0.93645 0.78216 1.00000
  O9 O 0.95475 0.06083 0.24984 1.00000
  O10 O 0.12207 0.66320 0.22072 1.00000
  O11 O 0.68637 0.86086 0.02068 1.00000
  O12 O 0.27893 0.35343 0.15441 1.00000
  O13 O 0.57201 0.49152 0.32608 1.00000
  O14 O 0.27498 0.11245 0.98687 1.00000
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