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LiVFe(P2O7)2

Alexandria ALEX

Alex-ID: agm005269604 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LiVFe(P2O7)2
Alex-ID
agm005269604
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
269.66
ų
Cell a
4.9473
Å
Cell b
7.0383
Å
Cell c
8.0563
Å
α angle
89.92
°
β angle
91.24
°
γ angle
105.95
°

Composition

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

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
-2.5792
eV/atom
Corrected total energy
-164.7119
eV
Raw total energy
-150.4648
eV

Electronic Structure

Indirect band gap
1.6370
eV
Direct band gap
1.6933
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0001
μB

Additional Information

Prototype ID

ABCD4E14_9_spg1

Decomposition

LiFeP2O7 VP2O7

Computed at

2023-05-08 16:51:20.309701

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: agm005269604).

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 agm005269604
data_agm005269604
_cell_length_a     4.94731
_cell_length_b     7.03833
_cell_length_c     8.05634
_cell_angle_alpha  89.91628
_cell_angle_beta   91.23631
_cell_angle_gamma  105.94831
_cell_volume       269.66476
_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 0.27629 0.06359 0.84371 1.00000
  V1 V 0.21466 0.72543 0.48855 1.00000
  Fe1 Fe 0.80008 0.27961 0.00199 1.00000
  P1 P 0.38038 0.49759 0.80387 1.00000
  P2 P 0.24926 0.11025 0.23141 1.00000
  P3 P 0.77312 0.88317 0.72628 1.00000
  P4 P 0.60933 0.49857 0.30646 1.00000
  O1 O 0.05722 0.84610 0.68171 1.00000
  O2 O 0.17605 0.92655 0.34325 1.00000
  O3 O 0.14699 0.47083 0.92767 1.00000
  O4 O 0.27017 0.51773 0.62551 1.00000
  O5 O 0.39354 0.61871 0.31152 1.00000
  O6 O 0.58543 0.89493 0.57653 1.00000
  O7 O 0.60549 0.70705 0.84506 1.00000
  O8 O 0.44600 0.27356 0.35474 1.00000
  O9 O 0.41972 0.08602 0.07948 1.00000
  O10 O 0.53308 0.33568 0.81177 1.00000
  O11 O 0.72132 0.49343 0.13302 1.00000
  O12 O 0.83723 0.56205 0.44230 1.00000
  O13 O 0.85195 0.06595 0.83872 1.00000
  O14 O 0.98608 0.17082 0.18487 1.00000
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