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LiCrPHO5

Alexandria ALEX

Alex-ID: agm005233774 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
LiCrPHO5
Alex-ID
agm005233774
Elements
5
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
178.77
ų
Cell a
5.3986
Å
Cell b
7.3258
Å
Cell c
5.1510
Å
α angle
108.93
°
β angle
97.98
°
γ angle
106.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCrPHO5
Li
2.00 · 11.1%
Cr
2.00 · 11.1%
P
2.00 · 11.1%
H
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4493
eV/atom
Corrected total energy
-134.0435
eV
Raw total energy
-122.9946
eV

Electronic Structure

Indirect band gap
2.8994
eV
Direct band gap
2.9251
eV
DOS at Fermi level
0.0000
Total magnetisation
5.9989
μB

Additional Information

Prototype ID

ABCDE5_5_spg2

Decomposition

LiCrPHO5

Computed at

2022-12-12 11:34:45.850226

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: agm005233774).

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 agm005233774
data_agm005233774
_cell_length_a     5.39865
_cell_length_b     7.32581
_cell_length_c     5.15102
_cell_angle_alpha  108.92553
_cell_angle_beta   97.98320
_cell_angle_gamma  106.42693
_cell_volume       178.77146
_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 0.39414 0.82429 0.74336 1.00000
  Li2 Li 0.60587 0.17570 0.25665 1.00000
  Cr1 Cr 0.99997 0.50000 0.00001 1.00000
  Cr2 Cr 0.00000 0.00000 0.99999 1.00000
  P1 P 0.35922 0.23154 0.67688 1.00000
  P2 P 0.64078 0.76846 0.32312 1.00000
  H1 H 0.06752 0.34375 0.35758 1.00000
  H2 H 0.93248 0.65626 0.64243 1.00000
  O1 O 0.04710 0.72326 0.83958 1.00000
  O2 O 0.20408 0.38243 0.72690 1.00000
  O3 O 0.34364 0.66067 0.30613 1.00000
  O4 O 0.24853 0.06914 0.36840 1.00000
  O5 O 0.33859 0.11836 0.88759 1.00000
  O6 O 0.66142 0.88165 0.11240 1.00000
  O7 O 0.75146 0.93086 0.63160 1.00000
  O8 O 0.65637 0.33934 0.69387 1.00000
  O9 O 0.79591 0.61756 0.27310 1.00000
  O10 O 0.95290 0.27674 0.16042 1.00000
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