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LiVP2O7

Alexandria ALEX

Alex-ID: agm005289415 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
LiVP2O7
Alex-ID
agm005289415
Elements
4
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
297.24
ų
Cell a
6.7255
Å
Cell b
6.6308
Å
Cell c
7.2212
Å
α angle
105.60
°
β angle
91.57
°
γ angle
73.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiVP2O7
Li
2.00 · 9.1%
V
2.00 · 9.1%
P
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.6398
eV/atom
Formation energy
-2.0865
eV/atom
Corrected total energy
-159.0222
eV
Raw total energy
-145.8261
eV

Electronic Structure

Indirect band gap
2.0133
eV
Direct band gap
2.0755
eV
DOS at Fermi level
0.0000
Total magnetisation
-3.9950
μB

Additional Information

Prototype ID

ABC2D7_257_spg2

Decomposition

LiVP2O7

Computed at

2023-05-09 09:18:09.870754

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: agm005289415).

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 agm005289415
data_agm005289415
_cell_length_a     6.72554
_cell_length_b     6.63075
_cell_length_c     7.22119
_cell_angle_alpha  105.60473
_cell_angle_beta   91.57381
_cell_angle_gamma  73.66637
_cell_volume       297.23888
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  V1 V 0.48750 0.72977 0.48605 1.00000
  V2 V 0.51250 0.27023 0.51395 1.00000
  P1 P 0.11863 0.85764 0.37317 1.00000
  P2 P 0.42444 0.12907 0.90880 1.00000
  P3 P 0.57556 0.87093 0.09120 1.00000
  P4 P 0.88137 0.14236 0.62683 1.00000
  O1 O 0.96539 0.19370 0.82741 1.00000
  O2 O 0.59041 0.40842 0.32347 1.00000
  O3 O 0.45996 0.04236 0.68902 1.00000
  O4 O 0.69249 0.64155 0.00522 1.00000
  O5 O 0.74477 0.52701 0.39352 1.00000
  O6 O 0.34787 0.95603 0.99661 1.00000
  O7 O 0.94592 0.86725 0.54117 1.00000
  O8 O 0.05408 0.13275 0.45883 1.00000
  O9 O 0.65213 0.04397 0.00339 1.00000
  O10 O 0.25523 0.47299 0.60648 1.00000
  O11 O 0.30751 0.35845 0.99478 1.00000
  O12 O 0.54004 0.95764 0.31098 1.00000
  O13 O 0.40959 0.59158 0.67653 1.00000
  O14 O 0.03461 0.80630 0.17259 1.00000
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