Li2VFe(P2O7)2

Alexandria ALEX

Alex-ID: agm005223335 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li2VFe(P2O7)2

Alex-ID

agm005223335

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

811.98

Å³

Cell a

7.0344

Cell b

8.2779

Cell c

14.1451

α angle

90.03

β angle

99.66

γ angle

90.12

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li2VFe(P2O7)2

6.00 · 9.1%

3.00 · 4.5%

12.00 · 18.2%

42.00 · 63.6%

Energy & Stability

Energy above hull

0.0002

eV/atom

Formation energy

-2.6485

eV/atom

Corrected total energy

-512.1912

Raw total energy

-469.4500

Electronic Structure

Indirect band gap

1.7311

Direct band gap

1.7343

DOS at Fermi level

0.0000

Total magnetisation

21.0000

μB

Additional Information

Prototype ID

ABC2D4E14_4_spg1

Decomposition

Li2VFe(P2O7)2

Computed at

2023-01-01 22:41:51.705681

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: agm005223335).

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 agm005223335
data_agm005223335
_cell_length_a     7.03435
_cell_length_b     8.27787
_cell_length_c     14.14505
_cell_angle_alpha  90.03056
_cell_angle_beta   99.66100
_cell_angle_gamma  90.11803
_cell_volume       811.97589
_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 0.39024 0.85795 0.05894 1.00000
  Li2 Li 0.94212 0.35812 0.27503 1.00000
  Li3 Li 0.72522 0.85858 0.39255 1.00000
  Li4 Li 0.27408 0.35901 0.60794 1.00000
  Li5 Li 0.05906 0.85871 0.72512 1.00000
  Li6 Li 0.61022 0.35839 0.94055 1.00000
  V1 V 0.34345 0.49886 0.07065 1.00000
  V2 V 0.99040 0.99932 0.26220 1.00000
  V3 V 0.00883 0.49985 0.73823 1.00000
  Fe1 Fe 0.67225 0.50025 0.40475 1.00000
  Fe2 Fe 0.32807 0.00048 0.59505 1.00000
  Fe3 Fe 0.66053 0.99967 0.92923 1.00000
  P1 P 0.60818 0.17829 0.13306 1.00000
  P2 P 0.98787 0.78498 0.07274 1.00000
  P3 P 0.34527 0.28618 0.26037 1.00000
  P4 P 0.72511 0.67796 0.20039 1.00000
  P5 P 0.32136 0.78430 0.40648 1.00000
  P6 P 0.05828 0.68134 0.53380 1.00000
  P7 P 0.94168 0.18147 0.46636 1.00000
  P8 P 0.67833 0.28486 0.59335 1.00000
  P9 P 0.27587 0.17882 0.79974 1.00000
  P10 P 0.65447 0.78730 0.73939 1.00000
  P11 P 0.01161 0.28293 0.92665 1.00000
  P12 P 0.39233 0.68088 0.86707 1.00000
  O1 O 0.16264 0.32506 0.01335 1.00000
  O2 O 0.16201 0.69766 0.04566 1.00000
  O3 O 0.05281 0.93320 0.13529 1.00000
  O4 O 0.57793 0.03639 0.06265 1.00000
  O5 O 0.57439 0.34137 0.08175 1.00000
  O6 O 0.53054 0.67516 0.13222 1.00000
  O7 O 0.28168 0.43402 0.19753 1.00000
  O8 O 0.44219 0.15346 0.19803 1.00000
  O9 O 0.89131 0.65257 0.13573 1.00000
  O10 O 0.17055 0.19935 0.28726 1.00000
  O11 O 0.17194 0.82494 0.31912 1.00000
  O12 O 0.80296 0.17569 0.20089 1.00000
  O13 O 0.75907 0.84125 0.25155 1.00000
  O14 O 0.75434 0.53661 0.27110 1.00000
  O15 O 0.49321 0.32963 0.34792 1.00000
  O16 O 0.49687 0.69624 0.38012 1.00000
  O17 O 0.22514 0.65271 0.46958 1.00000
  O18 O 0.38488 0.93279 0.46875 1.00000
  O19 O 0.13629 0.17842 0.53337 1.00000
  O20 O 0.91020 0.04034 0.39501 1.00000
  O21 O 0.90419 0.34547 0.41597 1.00000
  O22 O 0.09619 0.84554 0.58420 1.00000
  O23 O 0.08924 0.54075 0.60538 1.00000
  O24 O 0.86367 0.67822 0.46673 1.00000
  O25 O 0.61538 0.43297 0.53102 1.00000
  O26 O 0.77467 0.15309 0.53068 1.00000
  O27 O 0.50248 0.19692 0.61974 1.00000
  O28 O 0.50778 0.82989 0.65133 1.00000
  O29 O 0.24669 0.03756 0.72868 1.00000
  O30 O 0.23961 0.34225 0.74880 1.00000
  O31 O 0.19645 0.67673 0.80034 1.00000
  O32 O 0.82723 0.32589 0.68100 1.00000
  O33 O 0.82986 0.70050 0.71353 1.00000
  O34 O 0.10690 0.15160 0.86324 1.00000
  O35 O 0.55611 0.65446 0.80128 1.00000
  O36 O 0.71536 0.93499 0.80278 1.00000
  O37 O 0.46937 0.17716 0.86788 1.00000
  O38 O 0.42797 0.84462 0.91782 1.00000
  O39 O 0.42439 0.53950 0.93799 1.00000
  O40 O 0.94421 0.43109 0.86501 1.00000
  O41 O 0.83751 0.19431 0.95451 1.00000
  O42 O 0.83895 0.82787 0.98559 1.00000

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