Navigation

HEAS Data Platform · Materials Science Database

LiTiCr(P2O7)2

Alexandria ALEX

Alex-ID: agm011024505 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LiTiCr(P2O7)2
Alex-ID
agm011024505
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
267.09
ų
Cell a
4.9010
Å
Cell b
6.9886
Å
Cell c
8.1755
Å
α angle
89.73
°
β angle
89.33
°
γ angle
72.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTiCr(P2O7)2
Li
1.00 · 4.8%
Ti
1.00 · 4.8%
Cr
1.00 · 4.8%
P
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-2.7984
eV/atom
Corrected total energy
-169.2523
eV
Raw total energy
-157.4072
eV

Electronic Structure

Indirect band gap
2.4734
eV
Direct band gap
2.4886
eV
DOS at Fermi level
0.0000
Total magnetisation
2.9807
μB

Additional Information

Prototype ID

ABCD4E14_13_spg1

Decomposition

LiCrP2O7 TiP2O7

Computed at

2025-02-27 11:24:40

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: agm011024505).

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 agm011024505
data_agm011024505
_cell_length_a     4.90101
_cell_length_b     6.98861
_cell_length_c     8.17555
_cell_angle_alpha  89.72988
_cell_angle_beta   89.33180
_cell_angle_gamma  72.52978
_cell_volume       267.08807
_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 0.17087 0.32542 0.86856 1.00000
  Ti1 Ti 0.20492 0.27299 0.49576 1.00000
  Cr1 Cr 0.78357 0.72843 0.00479 1.00000
  P1 P 0.39267 0.48548 0.18213 1.00000
  P2 P 0.23434 0.90553 0.78163 1.00000
  P3 P 0.77243 0.09036 0.27435 1.00000
  P4 P 0.60436 0.51821 0.68422 1.00000
  O1 O 0.03157 0.15005 0.33532 1.00000
  O2 O 0.14963 0.10584 0.68558 1.00000
  O3 O 0.16340 0.51081 0.05093 1.00000
  O4 O 0.26682 0.47564 0.35482 1.00000
  O5 O 0.39563 0.39169 0.68090 1.00000
  O6 O 0.56878 0.09423 0.42063 1.00000
  O7 O 0.60373 0.26031 0.14624 1.00000
  O8 O 0.42723 0.74745 0.64940 1.00000
  O9 O 0.41980 0.92475 0.92617 1.00000
  O10 O 0.56686 0.63000 0.17641 1.00000
  O11 O 0.74397 0.50736 0.85274 1.00000
  O12 O 0.82994 0.46046 0.54845 1.00000
  O13 O 0.86869 0.89935 0.17806 1.00000
  O14 O 0.97668 0.83884 0.82557 1.00000
Get direct link