Li2VFe(P2O7)2

Alexandria ALEX

Alex-ID: agm005263347 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li2VFe(P2O7)2

Alex-ID

agm005263347

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

588.03

Å³

Cell a

6.9234

Cell b

9.5813

Cell c

9.7734

α angle

98.12

β angle

109.29

γ angle

100.25

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li2VFe(P2O7)2

4.00 · 9.1%

2.00 · 4.5%

8.00 · 18.2%

28.00 · 63.6%

Energy & Stability

Energy above hull

0.3538

eV/atom

Formation energy

-2.2950

eV/atom

Corrected total energy

-325.9052

Raw total energy

-297.4110

Electronic Structure

Indirect band gap

2.1656

Direct band gap

2.1967

DOS at Fermi level

0.0000

Total magnetisation

7.9983

μB

Additional Information

Prototype ID

ABC2D4E14_22_spg1

Decomposition

Li2VFe(P2O7)2

Computed at

2023-05-01 12:43:22.033223

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: agm005263347).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005263347
data_agm005263347
_cell_length_a     6.92341
_cell_length_b     9.58130
_cell_length_c     9.77344
_cell_angle_alpha  98.11705
_cell_angle_beta   109.29197
_cell_angle_gamma  100.24986
_cell_volume       588.02893
_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 0.23773 0.05735 0.88050 1.00000
  Li2 Li 0.90732 0.66456 0.29309 1.00000
  Li3 Li 0.79086 0.53568 0.51375 1.00000
  Li4 Li 0.08481 0.05701 0.34283 1.00000
  V1 V 0.27059 0.51788 0.18367 1.00000
  V2 V 0.78376 0.06923 0.02675 1.00000
  Fe1 Fe 0.62212 0.01465 0.31941 1.00000
  Fe2 Fe 0.22487 0.46400 0.66536 1.00000
  P1 P 0.23934 0.72983 0.95513 1.00000
  P2 P 0.93083 0.87808 0.55409 1.00000
  P3 P 0.88221 0.81480 0.02876 1.00000
  P4 P 0.47982 0.26369 0.52279 1.00000
  P5 P 0.40584 0.66239 0.46179 1.00000
  P6 P 0.92874 0.33999 0.29462 1.00000
  P7 P 0.10958 0.31302 0.92404 1.00000
  P8 P 0.59256 0.36532 0.00367 1.00000
  O1 O 0.58139 0.20077 0.95547 1.00000
  O2 O 0.28542 0.27512 0.55382 1.00000
  O3 O 0.96033 0.41242 0.45116 1.00000
  O4 O 0.02437 0.43455 0.98815 1.00000
  O5 O 0.34696 0.90252 0.97432 1.00000
  O6 O 0.68311 0.37080 0.59819 1.00000
  O7 O 0.11739 0.96045 0.68722 1.00000
  O8 O 0.71192 0.86867 0.91406 1.00000
  O9 O 0.73412 0.88278 0.61659 1.00000
  O10 O 0.22922 0.63581 0.81681 1.00000
  O11 O 0.51287 0.56632 0.37862 1.00000
  O12 O 0.00576 0.74667 0.92950 1.00000
  O13 O 0.19965 0.66007 0.33568 1.00000
  O14 O 0.13069 0.31615 0.77534 1.00000
  O15 O 0.12632 0.35845 0.25436 1.00000
  O16 O 0.92247 0.72159 0.49436 1.00000
  O17 O 0.80999 0.70057 0.10177 1.00000
  O18 O 0.00528 0.16126 0.93557 1.00000
  O19 O 0.83893 0.17149 0.25381 1.00000
  O20 O 0.44765 0.12923 0.40813 1.00000
  O21 O 0.40337 0.61812 0.60193 1.00000
  O22 O 0.34540 0.69224 0.10351 1.00000
  O23 O 0.35551 0.35397 0.05187 1.00000
  O24 O 0.52543 0.83460 0.48746 1.00000
  O25 O 0.75673 0.41149 0.18883 1.00000
  O26 O 0.02067 0.96237 0.13607 1.00000
  O27 O 0.88377 0.95977 0.42286 1.00000
  O28 O 0.54430 0.97312 0.09983 1.00000

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