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LiTiCrP2(O4F)2

Alexandria ALEX

Alex-ID: agm010339863 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LiTiCrP2(O4F)2
Alex-ID
agm010339863
Elements
6
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
179.90
ų
Cell a
5.2443
Å
Cell b
5.3033
Å
Cell c
7.3928
Å
α angle
106.78
°
β angle
109.42
°
γ angle
97.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTiCrP2(O4F)2
Li
1.00 · 6.7%
Ti
1.00 · 6.7%
Cr
1.00 · 6.7%
P
2.00 · 13.3%
O
8.00 · 53.3%
F
2.00 · 13.3%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-2.9462
eV/atom
Corrected total energy
-116.9512
eV
Raw total energy
-109.3199
eV

Electronic Structure

Indirect band gap
2.1259
eV
Direct band gap
2.1890
eV
DOS at Fermi level
0.0000
Total magnetisation
2.9953
μB

Additional Information

Prototype ID

ABCD2E2F8_26_spg1

Decomposition

CrPO4 LiTi2(PO4)3 Li2TiF6

Computed at

2025-01-18 12:25:51

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: agm010339863).

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 agm010339863
data_agm010339863
_cell_length_a     5.24433
_cell_length_b     5.30327
_cell_length_c     7.39278
_cell_angle_alpha  106.77722
_cell_angle_beta   109.42123
_cell_angle_gamma  97.30503
_cell_volume       179.89794
_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 0.75479 0.39568 0.83905 1.00000
  Ti1 Ti 0.99108 0.98433 0.49205 1.00000
  Cr1 Cr 0.99125 0.99245 0.00107 1.00000
  P1 P 0.65905 0.33888 0.22812 1.00000
  P2 P 0.31453 0.64024 0.76658 1.00000
  O1 O 0.71947 0.64770 0.35230 1.00000
  O2 O 0.74016 0.18762 0.38306 1.00000
  O3 O 0.35274 0.23596 0.08605 1.00000
  O4 O 0.10547 0.66136 0.87365 1.00000
  O5 O 0.84286 0.30777 0.10013 1.00000
  O6 O 0.62267 0.74015 0.91765 1.00000
  O7 O 0.25637 0.80759 0.62218 1.00000
  O8 O 0.28373 0.33573 0.64911 1.00000
  F1 F 0.87143 0.05923 0.73250 1.00000
  F2 F 0.10988 0.93618 0.26755 1.00000
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