Li2VFe(P2O7)2

Alexandria ALEX

Alex-ID: agm005283064 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula

Li2VFe(P2O7)2

Alex-ID

agm005283064

Elements

Sites

Space group

P2_1 (#4)

Crystal system

monoclinic

Volume

541.27

Å³

Cell a

8.2788

Cell b

7.1861

Cell c

9.8001

α angle

68.18

β angle

90.00

γ angle

90.00

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

0.0003

eV/atom

Formation energy

-2.6484

eV/atom

Corrected total energy

-341.4565

Raw total energy

-312.9624

Electronic Structure

Indirect band gap

1.7307

Direct band gap

1.7368

DOS at Fermi level

0.0000

Total magnetisation

14.0000

μB

Additional Information

Prototype ID

ABC2D4E14_13_spg4

Decomposition

Li2VFe(P2O7)2

Computed at

2022-12-13 12:08:59.537653

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: agm005283064).

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 agm005283064
data_agm005283064
_cell_length_a     8.27879
_cell_length_b     7.18613
_cell_length_c     9.80007
_cell_angle_alpha  68.18192
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       541.26705
_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 0.64163 0.66943 0.50408 1.00000
  Li2 Li 0.14163 0.33057 0.49592 1.00000
  Li3 Li 0.64181 0.66523 0.00476 1.00000
  Li4 Li 0.14181 0.33477 0.99524 1.00000
  V1 V 0.00028 0.72719 0.49263 1.00000
  V2 V 0.50028 0.27281 0.50737 1.00000
  Fe1 Fe 0.00010 0.73336 0.99100 1.00000
  Fe2 Fe 0.50010 0.26664 0.00900 1.00000
  P1 P 0.21385 0.91478 0.68304 1.00000
  P2 P 0.32023 0.52350 0.68832 1.00000
  P3 P 0.82023 0.47650 0.31168 1.00000
  P4 P 0.21588 0.91530 0.18297 1.00000
  P5 P 0.71385 0.08522 0.31696 1.00000
  P6 P 0.32032 0.52591 0.18593 1.00000
  P7 P 0.82032 0.47409 0.81407 1.00000
  P8 P 0.71588 0.08470 0.81703 1.00000
  O1 O 0.34599 0.75456 0.66974 1.00000
  O2 O 0.06566 0.91640 0.58840 1.00000
  O3 O 0.82319 0.60072 0.64876 1.00000
  O4 O 0.15746 0.50727 0.61909 1.00000
  O5 O 0.46195 0.48469 0.60136 1.00000
  O6 O 0.67484 0.14757 0.65488 1.00000
  O7 O 0.30120 0.11590 0.62239 1.00000
  O8 O 0.80120 0.88410 0.37761 1.00000
  O9 O 0.17484 0.85243 0.34512 1.00000
  O10 O 0.96195 0.51531 0.39864 1.00000
  O11 O 0.65746 0.49273 0.38091 1.00000
  O12 O 0.32319 0.39928 0.35124 1.00000
  O13 O 0.56566 0.08360 0.41160 1.00000
  O14 O 0.84599 0.24544 0.33026 1.00000
  O15 O 0.34793 0.75687 0.16735 1.00000
  O16 O 0.06793 0.91665 0.08857 1.00000
  O17 O 0.82340 0.60454 0.14731 1.00000
  O18 O 0.15574 0.51189 0.11803 1.00000
  O19 O 0.46097 0.48406 0.10004 1.00000
  O20 O 0.67039 0.14550 0.15546 1.00000
  O21 O 0.30370 0.11753 0.12231 1.00000
  O22 O 0.80370 0.88247 0.87769 1.00000
  O23 O 0.17039 0.85450 0.84454 1.00000
  O24 O 0.96097 0.51594 0.89996 1.00000
  O25 O 0.65574 0.48811 0.88197 1.00000
  O26 O 0.32340 0.39546 0.85269 1.00000
  O27 O 0.56793 0.08335 0.91143 1.00000
  O28 O 0.84793 0.24313 0.83265 1.00000

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