LiCo2P4H3O16

Alexandria ALEX

Alex-ID: agm005241523 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

LiCo2P4H3O16

Alex-ID

agm005241523

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

301.60

Å³

Cell a

4.9601

Cell b

7.5745

Cell c

8.2170

α angle

89.97

β angle

92.12

γ angle

102.14

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LiCo2P4H3O16

1.00 · 3.8%

2.00 · 7.7%

4.00 · 15.4%

3.00 · 11.5%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0990

eV/atom

Formation energy

-2.0288

eV/atom

Corrected total energy

-179.6005

Raw total energy

-164.6158

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0488

DOS at Fermi level

7.2228

Total magnetisation

10.1054

μB

Additional Information

Prototype ID

AB2C3D4E16_9_spg1

Decomposition

LiCo2P4H3O14 CoP2H2O7 LiO8 Co(PO3)2

Computed at

2023-05-10 13:21:43.978731

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: agm005241523).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005241523
data_agm005241523
_cell_length_a     4.96015
_cell_length_b     7.57446
_cell_length_c     8.21705
_cell_angle_alpha  89.97044
_cell_angle_beta   92.11920
_cell_angle_gamma  102.13564
_cell_volume       301.60410
_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 0.39741 0.85716 0.12649 1.00000
  Co1 Co 0.00455 0.49860 0.99715 1.00000
  Co2 Co 0.49310 0.99517 0.50839 1.00000
  P1 P 0.09527 0.24351 0.66490 1.00000
  P2 P 0.40307 0.25018 0.15849 1.00000
  P3 P 0.60247 0.75058 0.84004 1.00000
  P4 P 0.89335 0.75834 0.33569 1.00000
  H1 H 0.32754 0.35661 0.46247 1.00000
  H2 H 0.66347 0.62678 0.53137 1.00000
  H3 H 0.94094 0.97289 0.96089 1.00000
  O1 O 0.15831 0.85768 0.43040 1.00000
  O2 O 0.04673 0.31517 0.83027 1.00000
  O3 O 0.24482 0.40630 0.14470 1.00000
  O4 O 0.24699 0.40467 0.55921 1.00000
  O5 O 0.32914 0.69370 0.92735 1.00000
  O6 O 0.56681 0.79285 0.65913 1.00000
  O7 O 0.25745 0.07547 0.07104 1.00000
  O8 O 0.26774 0.09473 0.67765 1.00000
  O9 O 0.68730 0.88514 0.31719 1.00000
  O10 O 0.73969 0.92675 0.94059 1.00000
  O11 O 0.43219 0.20713 0.34194 1.00000
  O12 O 0.69042 0.31552 0.08858 1.00000
  O13 O 0.75820 0.58778 0.43671 1.00000
  O14 O 0.77098 0.60121 0.85425 1.00000
  O15 O 0.98335 0.69635 0.17354 1.00000
  O16 O 0.81896 0.15448 0.57632 1.00000

Get direct link