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LiVCr(P2O7)2

Alexandria ALEX

Alex-ID: agm005247516 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LiVCr(P2O7)2
Alex-ID
agm005247516
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
264.10
ų
Cell a
4.8721
Å
Cell b
8.1335
Å
Cell c
6.9683
Å
α angle
90.23
°
β angle
106.96
°
γ angle
90.67
°

Composition

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

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-2.6423
eV/atom
Corrected total energy
-167.1981
eV
Raw total energy
-153.6710
eV

Electronic Structure

Indirect band gap
1.4414
eV
Direct band gap
1.5827
eV
DOS at Fermi level
-0.0004
Total magnetisation
3.9924
μB

Additional Information

Prototype ID

ABCD4E14_1_spg1

Decomposition

LiCrP2O7 VP2O7

Computed at

2022-12-12 20:09:25.680292

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: agm005247516).

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 agm005247516
data_agm005247516
_cell_length_a     4.87209
_cell_length_b     8.13348
_cell_length_c     6.96826
_cell_angle_alpha  90.22691
_cell_angle_beta   106.95922
_cell_angle_gamma  90.67074
_cell_volume       264.09750
_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 0.84106 0.36510 0.32693 1.00000
  V1 V 0.21817 0.50766 0.72928 1.00000
  Cr1 Cr 0.78908 0.99864 0.27344 1.00000
  P1 P 0.39687 0.17942 0.51599 1.00000
  P2 P 0.22072 0.77895 0.09393 1.00000
  P3 P 0.76437 0.27982 0.90479 1.00000
  P4 P 0.61119 0.68535 0.47977 1.00000
  O1 O 0.01452 0.34011 0.82923 1.00000
  O2 O 0.14120 0.67605 0.89924 1.00000
  O3 O 0.17680 0.04285 0.46379 1.00000
  O4 O 0.25635 0.35014 0.51522 1.00000
  O5 O 0.42913 0.66183 0.62637 1.00000
  O6 O 0.57119 0.42550 0.92101 1.00000
  O7 O 0.58266 0.14742 0.74694 1.00000
  O8 O 0.40430 0.64578 0.25875 1.00000
  O9 O 0.41001 0.92796 0.09005 1.00000
  O10 O 0.60762 0.18719 0.39034 1.00000
  O11 O 0.72561 0.85917 0.48999 1.00000
  O12 O 0.84371 0.55250 0.51245 1.00000
  O13 O 0.86971 0.19368 0.10531 1.00000
  O14 O 0.94973 0.81687 0.14999 1.00000
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