Li2VCr(P2O7)2

Alexandria ALEX

Alex-ID: agm005234459 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula

Li2VCr(P2O7)2

Alex-ID

agm005234459

Elements

Sites

Space group

P2_1 (#4)

Crystal system

monoclinic

Volume

536.73

Å³

Cell a

8.2475

Cell b

7.0246

Cell c

9.7657

α angle

71.56

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li2VCr(P2O7)2

4.00 · 9.1%

2.00 · 4.5%

8.00 · 18.2%

28.00 · 63.6%

Energy & Stability

Energy above hull

0.0005

eV/atom

Formation energy

-2.6973

eV/atom

Corrected total energy

-345.9303

Raw total energy

-318.8762

Electronic Structure

Indirect band gap

2.1071

Direct band gap

2.1402

DOS at Fermi level

0.0000

Total magnetisation

10.0000

μB

Additional Information

Prototype ID

ABC2D4E14_0_spg4

Decomposition

Li2VCr(P2O7)2

Computed at

2022-12-13 12:14:13.450676

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: agm005234459).

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 agm005234459
data_agm005234459
_cell_length_a     8.24749
_cell_length_b     7.02464
_cell_length_c     9.76569
_cell_angle_alpha  71.56061
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       536.73352
_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 0.85992 0.67219 0.66119 1.00000
  Li2 Li 0.35992 0.32781 0.33881 1.00000
  Li3 Li 0.86013 0.67081 0.16097 1.00000
  Li4 Li 0.36013 0.32919 0.83903 1.00000
  V1 V 0.49929 0.72986 0.64320 1.00000
  V2 V 0.99929 0.27014 0.35680 1.00000
  Cr1 Cr 0.50031 0.72648 0.14319 1.00000
  Cr2 Cr 0.00031 0.27352 0.85681 1.00000
  P1 P 0.17947 0.52300 0.55093 1.00000
  P2 P 0.78589 0.08717 0.64267 1.00000
  P3 P 0.28589 0.91283 0.35733 1.00000
  P4 P 0.67947 0.47700 0.44907 1.00000
  P5 P 0.18034 0.52506 0.05010 1.00000
  P6 P 0.78350 0.08440 0.13985 1.00000
  P7 P 0.28350 0.91560 0.86015 1.00000
  P8 P 0.68034 0.47494 0.94990 1.00000
  O1 O 0.32393 0.85416 0.72787 1.00000
  O2 O 0.69843 0.88555 0.68291 1.00000
  O3 O 0.03719 0.48302 0.65749 1.00000
  O4 O 0.34320 0.50632 0.62766 1.00000
  O5 O 0.67694 0.60453 0.55088 1.00000
  O6 O 0.43503 0.91598 0.45081 1.00000
  O7 O 0.15314 0.75381 0.45371 1.00000
  O8 O 0.65314 0.24619 0.54629 1.00000
  O9 O 0.93503 0.08402 0.54919 1.00000
  O10 O 0.17694 0.39547 0.44912 1.00000
  O11 O 0.84320 0.49368 0.37234 1.00000
  O12 O 0.53719 0.51698 0.34251 1.00000
  O13 O 0.32622 0.85058 0.22585 1.00000
  O14 O 0.69470 0.88267 0.18015 1.00000
  O15 O 0.19843 0.11445 0.31709 1.00000
  O16 O 0.82393 0.14584 0.27213 1.00000
  O17 O 0.03956 0.48344 0.15783 1.00000
  O18 O 0.34590 0.51155 0.12513 1.00000
  O19 O 0.67844 0.60382 0.05024 1.00000
  O20 O 0.43293 0.91655 0.95326 1.00000
  O21 O 0.15110 0.75563 0.95425 1.00000
  O22 O 0.65110 0.24437 0.04575 1.00000
  O23 O 0.93293 0.08345 0.04674 1.00000
  O24 O 0.17844 0.39618 0.94976 1.00000
  O25 O 0.84590 0.48845 0.87487 1.00000
  O26 O 0.53956 0.51656 0.84217 1.00000
  O27 O 0.19470 0.11733 0.81985 1.00000
  O28 O 0.82622 0.14942 0.77415 1.00000

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