LiCr(PO3)3

Alexandria ALEX

Alex-ID: agm005262565 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

LiCr(PO3)3

Alex-ID

agm005262565

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

331.70

Å³

Cell a

6.5809

Cell b

6.9566

Cell c

7.3416

α angle

81.25

β angle

87.89

γ angle

87.40

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LiCr(PO3)3

2.00 · 7.1%

6.00 · 21.4%

18.00 · 64.3%

Energy & Stability

Energy above hull

0.0360

eV/atom

Formation energy

-2.5807

eV/atom

Corrected total energy

-217.0414

Raw total energy

-200.3742

Electronic Structure

Indirect band gap

2.7577

Direct band gap

2.8052

DOS at Fermi level

0.0000

Total magnetisation

8.0000

μB

Additional Information

Prototype ID

ABC3D9_4_spg2

Decomposition

LiCrP2O7 CrP4 LiPO3 Cr(PO3)3

Computed at

2023-05-11 16:15:01.398428

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: agm005262565).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005262565
data_agm005262565
_cell_length_a     6.58091
_cell_length_b     6.95661
_cell_length_c     7.34162
_cell_angle_alpha  81.25079
_cell_angle_beta   87.88615
_cell_angle_gamma  87.40347
_cell_volume       331.69996
_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 0.14243 0.55461 0.17043 1.00000
  Li2 Li 0.85757 0.44539 0.82957 1.00000
  Cr1 Cr 0.15855 0.08068 0.14143 1.00000
  Cr2 Cr 0.84145 0.91932 0.85857 1.00000
  P1 P 0.14221 0.23034 0.54795 1.00000
  P2 P 0.33289 0.88936 0.77422 1.00000
  P3 P 0.35256 0.45391 0.79123 1.00000
  P4 P 0.64744 0.54609 0.20877 1.00000
  P5 P 0.66711 0.11064 0.22578 1.00000
  P6 P 0.85779 0.76966 0.45205 1.00000
  O1 O 0.04577 0.77141 0.33073 1.00000
  O2 O 0.12358 0.27018 0.34018 1.00000
  O3 O 0.16076 0.90785 0.91978 1.00000
  O4 O 0.17874 0.40474 0.92857 1.00000
  O5 O 0.26462 0.02085 0.58553 1.00000
  O6 O 0.30243 0.37892 0.59794 1.00000
  O7 O 0.33182 0.68478 0.70870 1.00000
  O8 O 0.43406 0.60327 0.16276 1.00000
  O9 O 0.46305 0.05599 0.17740 1.00000
  O10 O 0.53695 0.94401 0.82260 1.00000
  O11 O 0.56594 0.39673 0.83724 1.00000
  O12 O 0.66818 0.31522 0.29130 1.00000
  O13 O 0.69757 0.62108 0.40206 1.00000
  O14 O 0.73538 0.97915 0.41447 1.00000
  O15 O 0.82126 0.59526 0.07143 1.00000
  O16 O 0.83924 0.09215 0.08022 1.00000
  O17 O 0.87642 0.72982 0.65982 1.00000
  O18 O 0.95423 0.22859 0.66927 1.00000

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