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LiCr2P2(O4F)2

Alexandria ALEX

Alex-ID: agm010349982 · Space group: P1 (#1)

Basic Information

Formula
LiCr2P2(O4F)2
Alex-ID
agm010349982
Elements
5
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
175.91
ų
Cell a
5.2700
Å
Cell b
5.2220
Å
Cell c
7.3240
Å
α angle
106.55
°
β angle
109.56
°
γ angle
97.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCr2P2(O4F)2
Li
1.00 · 6.7%
Cr
2.00 · 13.3%
P
2.00 · 13.3%
O
8.00 · 53.3%
F
2.00 · 13.3%

Energy & Stability

Energy above hull
0.0279
eV/atom
Formation energy
-2.6244
eV/atom
Corrected total energy
-113.8532
eV
Raw total energy
-104.2089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0914
eV
DOS at Fermi level
3.2031
Total magnetisation
4.9989
μB

Additional Information

Prototype ID

AB2C2D2E8_29_spg1

Decomposition

CrPO4 LiCrPO4F LiCrP2O7 LiO8 CrF3

Computed at

2024-12-11 01:42:18

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: agm010349982).

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 agm010349982
data_agm010349982
_cell_length_a     5.27002
_cell_length_b     5.22200
_cell_length_c     7.32398
_cell_angle_alpha  106.54516
_cell_angle_beta   109.56267
_cell_angle_gamma  97.90279
_cell_volume       175.90504
_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 0.43097 0.07801 0.82403 1.00000
  Cr1 Cr 0.49857 0.49467 0.49665 1.00000
  Cr2 Cr 0.00267 0.00374 0.00337 1.00000
  P1 P 0.88341 0.55916 0.23365 1.00000
  P2 P 0.11354 0.44477 0.76321 1.00000
  O1 O 0.84840 0.71524 0.08208 1.00000
  O2 O 0.19112 0.64680 0.39088 1.00000
  O3 O 0.70371 0.64167 0.35796 1.00000
  O4 O 0.20211 0.76413 0.86791 1.00000
  O5 O 0.78407 0.24497 0.10424 1.00000
  O6 O 0.30460 0.34834 0.64903 1.00000
  O7 O 0.80307 0.34189 0.61398 1.00000
  O8 O 0.16802 0.29693 0.92324 1.00000
  F1 F 0.66780 0.85486 0.73526 1.00000
  F2 F 0.32547 0.14577 0.26592 1.00000
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