LiCrPO4

Alexandria ALEX

Alex-ID: agm005225317 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

LiCrPO4

Alex-ID

agm005225317

Elements

Sites

112

Space group

Cc (#9)

Crystal system

monoclinic

Volume

1,442.59

Å³

Cell a

9.9518

Cell b

9.9518

Cell c

16.9753

α angle

81.72

β angle

81.72

γ angle

60.49

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LiCrPO4

16.00 · 14.3%

64.00 · 57.1%

Energy & Stability

Energy above hull

0.0574

eV/atom

Formation energy

-2.5219

eV/atom

Corrected total energy

-870.9262

Raw total energy

-793.7717

Electronic Structure

Indirect band gap

1.6061

Direct band gap

1.6061

DOS at Fermi level

-0.0001

Total magnetisation

64.0000

μB

Additional Information

Prototype ID

ABCD4_982_spg9

Decomposition

Cr3(PO4)2 Li3PO4

Computed at

2023-05-02 01:32:33.942119

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: agm005225317).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005225317
data_agm005225317
_cell_length_a     9.95180
_cell_length_b     9.95180
_cell_length_c     16.97525
_cell_angle_alpha  81.71529
_cell_angle_beta   81.71529
_cell_angle_gamma  60.48908
_cell_volume       1442.59014
_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 0.84882 0.17161 0.00426 1.00000
  Li2 Li 0.17161 0.84882 0.50426 1.00000
  Li3 Li 0.58452 0.68519 0.26202 1.00000
  Li4 Li 0.05836 0.24918 0.24884 1.00000
  Li5 Li 0.32099 0.12756 0.00848 1.00000
  Li6 Li 0.68519 0.58452 0.76202 1.00000
  Li7 Li 0.83091 0.68951 0.99728 1.00000
  Li8 Li 0.24918 0.05836 0.74884 1.00000
  Li9 Li 0.12756 0.32099 0.50848 1.00000
  Li10 Li 0.68951 0.83091 0.49728 1.00000
  Li11 Li 0.56573 0.20193 0.25537 1.00000
  Li12 Li 0.08614 0.75750 0.24863 1.00000
  Li13 Li 0.31911 0.64045 0.00979 1.00000
  Li14 Li 0.20193 0.56573 0.75537 1.00000
  Li15 Li 0.75750 0.08614 0.74863 1.00000
  Li16 Li 0.64045 0.31911 0.50979 1.00000
  Cr1 Cr 0.29317 0.89812 0.12297 1.00000
  Cr2 Cr 0.76099 0.45357 0.12690 1.00000
  Cr3 Cr 0.89812 0.29317 0.62297 1.00000
  Cr4 Cr 0.45357 0.76099 0.62690 1.00000
  Cr5 Cr 0.34425 0.99558 0.39219 1.00000
  Cr6 Cr 0.90962 0.54026 0.36830 1.00000
  Cr7 Cr 0.99558 0.34425 0.89219 1.00000
  Cr8 Cr 0.54026 0.90962 0.86830 1.00000
  Cr9 Cr 0.26208 0.37767 0.12828 1.00000
  Cr10 Cr 0.76745 0.91593 0.11922 1.00000
  Cr11 Cr 0.37767 0.26208 0.62828 1.00000
  Cr12 Cr 0.91593 0.76745 0.61922 1.00000
  Cr13 Cr 0.83749 0.99457 0.38217 1.00000
  Cr14 Cr 0.39227 0.53104 0.37488 1.00000
  Cr15 Cr 0.99457 0.83749 0.88217 1.00000
  Cr16 Cr 0.53104 0.39227 0.87488 1.00000
  P1 P 0.90295 0.08885 0.19206 1.00000
  P2 P 0.08885 0.90295 0.69206 1.00000
  P3 P 0.96645 0.19183 0.43030 1.00000
  P4 P 0.52887 0.68290 0.44645 1.00000
  P5 P 0.19183 0.96645 0.93030 1.00000
  P6 P 0.68290 0.52887 0.94645 1.00000
  P7 P 0.41339 0.03218 0.20296 1.00000
  P8 P 0.90913 0.60641 0.18367 1.00000
  P9 P 0.03218 0.41339 0.70296 1.00000
  P10 P 0.60641 0.90913 0.68367 1.00000
  P11 P 0.46973 0.18627 0.43972 1.00000
  P12 P 0.03018 0.68980 0.43823 1.00000
  P13 P 0.18627 0.46973 0.93972 1.00000
  P14 P 0.68980 0.03018 0.93823 1.00000
  P15 P 0.41673 0.54271 0.19075 1.00000
  P16 P 0.54271 0.41673 0.69075 1.00000
  O1 O 0.35007 0.66647 0.11981 1.00000
  O2 O 0.06856 0.95741 0.20334 1.00000
  O3 O 0.57423 0.52247 0.21144 1.00000
  O4 O 0.81100 0.40804 0.00471 1.00000
  O5 O 0.66647 0.35007 0.61981 1.00000
  O6 O 0.52063 0.53023 0.46217 1.00000
  O7 O 0.25409 0.97074 0.00797 1.00000
  O8 O 0.90506 0.24559 0.17933 1.00000
  O9 O 0.95741 0.06856 0.70334 1.00000
  O10 O 0.10465 0.02708 0.42129 1.00000
  O11 O 0.52247 0.57423 0.71144 1.00000
  O12 O 0.40804 0.81100 0.50471 1.00000
  O13 O 0.53023 0.52063 0.96217 1.00000
  O14 O 0.46546 0.75931 0.36327 1.00000
  O15 O 0.97532 0.30793 0.35982 1.00000
  O16 O 0.44314 0.86406 0.20380 1.00000
  O17 O 0.97074 0.25409 0.50797 1.00000
  O18 O 0.24559 0.90506 0.67933 1.00000
  O19 O 0.02708 0.10465 0.92129 1.00000
  O20 O 0.69116 0.65881 0.45341 1.00000
  O21 O 0.79296 0.66743 0.11592 1.00000
  O22 O 0.31049 0.11323 0.27758 1.00000
  O23 O 0.81036 0.60344 0.26306 1.00000
  O24 O 0.75931 0.46546 0.86327 1.00000
  O25 O 0.30793 0.97532 0.85982 1.00000
  O26 O 0.86406 0.44314 0.70380 1.00000
  O27 O 0.31593 0.12145 0.12876 1.00000
  O28 O 0.03950 0.43754 0.17165 1.00000
  O29 O 0.31345 0.18234 0.44860 1.00000
  O30 O 0.65881 0.69116 0.95341 1.00000
  O31 O 0.66743 0.79296 0.61592 1.00000
  O32 O 0.11323 0.31049 0.77758 1.00000
  O33 O 0.60344 0.81036 0.76306 1.00000
  O34 O 0.56775 0.03603 0.19565 1.00000
  O35 O 0.81942 0.90346 0.99205 1.00000
  O36 O 0.12145 0.31593 0.62876 1.00000
  O37 O 0.03606 0.53111 0.46056 1.00000
  O38 O 0.24872 0.48265 0.01619 1.00000
  O39 O 0.97308 0.71931 0.17855 1.00000
  O40 O 0.43754 0.03950 0.67165 1.00000
  O41 O 0.18234 0.31345 0.94860 1.00000
  O42 O 0.60122 0.01887 0.42843 1.00000
  O43 O 0.03603 0.56775 0.69565 1.00000
  O44 O 0.90346 0.81942 0.49205 1.00000
  O45 O 0.53111 0.03606 0.96056 1.00000
  O46 O 0.48071 0.29432 0.36605 1.00000
  O47 O 0.96136 0.74807 0.35417 1.00000
  O48 O 0.48265 0.24872 0.51619 1.00000
  O49 O 0.44438 0.38303 0.16958 1.00000
  O50 O 0.71931 0.97308 0.67855 1.00000
  O51 O 0.01887 0.60122 0.92843 1.00000
  O52 O 0.18528 0.68522 0.44074 1.00000
  O53 O 0.83507 0.07790 0.11659 1.00000
  O54 O 0.79291 0.08702 0.26698 1.00000
  O55 O 0.30026 0.59456 0.26632 1.00000
  O56 O 0.29432 0.48071 0.86605 1.00000
  O57 O 0.74807 0.96136 0.85417 1.00000
  O58 O 0.38303 0.44438 0.66958 1.00000
  O59 O 0.68522 0.18528 0.94074 1.00000
  O60 O 0.81360 0.18288 0.43401 1.00000
  O61 O 0.07790 0.83507 0.61659 1.00000
  O62 O 0.08702 0.79291 0.76698 1.00000
  O63 O 0.59456 0.30026 0.76632 1.00000
  O64 O 0.18288 0.81360 0.93401 1.00000

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