LiVFe(P2O7)2

Alexandria ALEX

Alex-ID: agm005237936 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

LiVFe(P2O7)2

Alex-ID

agm005237936

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

798.37

Å³

Cell a

7.2400

Cell b

8.1433

Cell c

13.6327

α angle

90.12

β angle

96.63

γ angle

90.21

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

-494.8640

Raw total energy

-452.1228

Electronic Structure

Indirect band gap

1.6163

Direct band gap

1.6200

DOS at Fermi level

0.0000

Total magnetisation

17.8765

μB

Additional Information

Prototype ID

ABCD4E14_3_spg1

Decomposition

LiFeP2O7 VP2O7

Computed at

2024-10-16 00:14:07

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: agm005237936).

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 agm005237936
data_agm005237936
_cell_length_a     7.24002
_cell_length_b     8.14329
_cell_length_c     13.63270
_cell_angle_alpha  90.11530
_cell_angle_beta   96.62991
_cell_angle_gamma  90.20714
_cell_volume       798.36766
_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 0.15865 0.13461 0.83307 1.00000
  Li2 Li 0.17257 0.63477 0.50013 1.00000
  Li3 Li 0.83560 0.63871 0.16634 1.00000
  V1 V 0.11299 0.50527 0.83830 1.00000
  V2 V 0.77655 0.49139 0.50572 1.00000
  V3 V 0.44622 0.49382 0.16996 1.00000
  Fe1 Fe 0.55854 0.98944 0.82758 1.00000
  Fe2 Fe 0.22232 0.00369 0.49244 1.00000
  Fe3 Fe 0.88560 0.00526 0.16145 1.00000
  P1 P 0.85834 0.22384 0.95420 1.00000
  P2 P 0.47248 0.32081 0.95614 1.00000
  P3 P 0.80069 0.71758 0.71106 1.00000
  P4 P 0.18490 0.81672 0.70544 1.00000
  P5 P 0.53151 0.22002 0.62234 1.00000
  P6 P 0.14743 0.31457 0.62644 1.00000
  P7 P 0.85740 0.81872 0.37529 1.00000
  P8 P 0.47410 0.71523 0.37901 1.00000
  P9 P 0.81375 0.31689 0.29268 1.00000
  P10 P 0.19924 0.22319 0.28715 1.00000
  P11 P 0.52467 0.82214 0.04105 1.00000
  P12 P 0.14075 0.71963 0.04722 1.00000
  O1 O 0.68700 0.35392 0.94341 1.00000
  O2 O 0.80595 0.07350 0.88950 1.00000
  O3 O 0.54197 0.82094 0.93152 1.00000
  O4 O 0.41718 0.15094 0.91510 1.00000
  O5 O 0.36433 0.45749 0.89861 1.00000
  O6 O 0.86869 0.57144 0.77746 1.00000
  O7 O 0.09507 0.66891 0.93818 1.00000
  O8 O 0.96700 0.85083 0.71397 1.00000
  O9 O 0.01851 0.31813 0.91340 1.00000
  O10 O 0.63896 0.81075 0.74289 1.00000
  O11 O 0.57511 0.17110 0.72975 1.00000
  O12 O 0.28287 0.95304 0.76842 1.00000
  O13 O 0.22765 0.64483 0.74927 1.00000
  O14 O 0.12235 0.32587 0.73767 1.00000
  O15 O 0.76119 0.65773 0.60333 1.00000
  O16 O 0.69128 0.32117 0.58771 1.00000
  O17 O 0.36188 0.35467 0.61585 1.00000
  O18 O 0.47153 0.07633 0.55436 1.00000
  O19 O 0.21462 0.81576 0.59666 1.00000
  O20 O 0.96343 0.95510 0.43175 1.00000
  O21 O 0.90744 0.64928 0.42381 1.00000
  O22 O 0.10128 0.14330 0.58832 1.00000
  O23 O 0.04386 0.45184 0.56484 1.00000
  O24 O 0.78641 0.33718 0.40277 1.00000
  O25 O 0.53127 0.56605 0.44543 1.00000
  O26 O 0.63922 0.84754 0.38769 1.00000
  O27 O 0.30691 0.80007 0.41405 1.00000
  O28 O 0.25036 0.17757 0.39462 1.00000
  O29 O 0.87488 0.81306 0.26473 1.00000
  O30 O 0.76721 0.14486 0.25716 1.00000
  O31 O 0.71196 0.45219 0.22845 1.00000
  O32 O 0.43614 0.66055 0.27028 1.00000
  O33 O 0.35626 0.32506 0.25069 1.00000
  O34 O 0.97555 0.80399 0.08457 1.00000
  O35 O 0.02883 0.35703 0.28368 1.00000
  O36 O 0.90714 0.18455 0.06255 1.00000
  O37 O 0.13608 0.07881 0.22070 1.00000
  O38 O 0.62881 0.95659 0.10080 1.00000
  O39 O 0.57390 0.65133 0.08857 1.00000
  O40 O 0.45600 0.33504 0.06794 1.00000
  O41 O 0.20074 0.56868 0.11146 1.00000
  O42 O 0.30577 0.85117 0.05422 1.00000

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