LiVFe(P2O7)2

Alexandria ALEX

Alex-ID: agm005274534 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

LiVFe(P2O7)2

Alex-ID

agm005274534

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

797.13

Å³

Cell a

7.2318

Cell b

8.1319

Cell c

13.6476

α angle

89.82

β angle

83.31

γ angle

90.15

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LiVFe(P2O7)2

3.00 · 4.8%

12.00 · 19.0%

42.00 · 66.7%

Energy & Stability

Energy above hull

0.0068

eV/atom

Formation energy

-2.5907

eV/atom

Corrected total energy

-494.8656

Raw total energy

-452.1244

Electronic Structure

Indirect band gap

1.6457

Direct band gap

1.6477

DOS at Fermi level

0.0000

Total magnetisation

17.9106

μB

Additional Information

Prototype ID

ABCD4E14_3_spg1

Decomposition

LiFeP2O7 VP2O7

Computed at

2024-10-16 00:16:25

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: agm005274534).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005274534
data_agm005274534
_cell_length_a     7.23183
_cell_length_b     8.13190
_cell_length_c     13.64757
_cell_angle_alpha  89.82133
_cell_angle_beta   83.31272
_cell_angle_gamma  90.14606
_cell_volume       797.12565
_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 0.16199 0.86386 0.16430 1.00000
  Li2 Li 0.82596 0.86792 0.49771 1.00000
  Li3 Li 0.84040 0.36285 0.83074 1.00000
  V1 V 0.11599 0.49389 0.16229 1.00000
  V2 V 0.77929 0.49671 0.49334 1.00000
  V3 V 0.44650 0.50780 0.82830 1.00000
  Fe1 Fe 0.55758 0.00889 0.17066 1.00000
  Fe2 Fe 0.22900 0.00952 0.50703 1.00000
  Fe3 Fe 0.88754 0.99459 0.83927 1.00000
  P1 P 0.85947 0.77509 0.04726 1.00000
  P2 P 0.47539 0.67809 0.04184 1.00000
  P3 P 0.80099 0.28026 0.28852 1.00000
  P4 P 0.18866 0.18141 0.29354 1.00000
  P5 P 0.52573 0.77864 0.37897 1.00000
  P6 P 0.14191 0.68078 0.37501 1.00000
  P7 P 0.85332 0.18479 0.62589 1.00000
  P8 P 0.46734 0.28448 0.62344 1.00000
  P9 P 0.81624 0.68448 0.70476 1.00000
  P10 P 0.19915 0.77897 0.71277 1.00000
  P11 P 0.52682 0.17925 0.95709 1.00000
  P12 P 0.14083 0.28228 0.95414 1.00000
  O1 O 0.68847 0.64368 0.05733 1.00000
  O2 O 0.80674 0.92359 0.11286 1.00000
  O3 O 0.54837 0.17847 0.06602 1.00000
  O4 O 0.42015 0.84759 0.08281 1.00000
  O5 O 0.36482 0.54033 0.09827 1.00000
  O6 O 0.87126 0.42979 0.22485 1.00000
  O7 O 0.09256 0.32923 0.06345 1.00000
  O8 O 0.96779 0.14914 0.28828 1.00000
  O9 O 0.02039 0.68125 0.08711 1.00000
  O10 O 0.64227 0.18596 0.25373 1.00000
  O11 O 0.56556 0.82601 0.27125 1.00000
  O12 O 0.28116 0.04820 0.22587 1.00000
  O13 O 0.23064 0.35508 0.25024 1.00000
  O14 O 0.13004 0.67681 0.26221 1.00000
  O15 O 0.75053 0.33488 0.39651 1.00000
  O16 O 0.68941 0.68415 0.41610 1.00000
  O17 O 0.35510 0.64685 0.39066 1.00000
  O18 O 0.47705 0.92472 0.44755 1.00000
  O19 O 0.22507 0.17438 0.39986 1.00000
  O20 O 0.94988 0.04921 0.56224 1.00000
  O21 O 0.89677 0.35695 0.58129 1.00000
  O22 O 0.08730 0.84951 0.41833 1.00000
  O23 O 0.03078 0.54126 0.42898 1.00000
  O24 O 0.79463 0.67533 0.59328 1.00000
  O25 O 0.53521 0.43333 0.55864 1.00000
  O26 O 0.63402 0.15176 0.61962 1.00000
  O27 O 0.30584 0.19059 0.59097 1.00000
  O28 O 0.24230 0.83072 0.60579 1.00000
  O29 O 0.88586 0.18400 0.73411 1.00000
  O30 O 0.76996 0.85538 0.74276 1.00000
  O31 O 0.71105 0.54590 0.76559 1.00000
  O32 O 0.42561 0.34120 0.73161 1.00000
  O33 O 0.35901 0.67811 0.74691 1.00000
  O34 O 0.97655 0.19765 0.91534 1.00000
  O35 O 0.02950 0.64333 0.71773 1.00000
  O36 O 0.90681 0.81733 0.93915 1.00000
  O37 O 0.13823 0.92041 0.78173 1.00000
  O38 O 0.62852 0.04507 0.89639 1.00000
  O39 O 0.57676 0.35045 0.90919 1.00000
  O40 O 0.46345 0.66642 0.92982 1.00000
  O41 O 0.20151 0.43596 0.89158 1.00000
  O42 O 0.30635 0.15142 0.94649 1.00000

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