Li2VCr(P2O7)2

Alexandria ALEX

Alex-ID: agm005286570 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula

Li2VCr(P2O7)2

Alex-ID

agm005286570

Elements

Sites

Space group

P2_1 (#4)

Crystal system

monoclinic

Volume

536.81

Å³

Cell a

8.2478

Cell b

7.1786

Cell c

9.7686

α angle

68.15

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

0.0004

eV/atom

Formation energy

-2.6974

eV/atom

Corrected total energy

-345.9348

Raw total energy

-318.8807

Electronic Structure

Indirect band gap

2.1227

Direct band gap

2.1227

DOS at Fermi level

0.0000

Total magnetisation

10.0000

μB

Additional Information

Prototype ID

ABC2D4E14_13_spg4

Decomposition

Li2VCr(P2O7)2

Computed at

2022-12-13 12:10:23.607289

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: agm005286570).

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 agm005286570
data_agm005286570
_cell_length_a     8.24781
_cell_length_b     7.17857
_cell_length_c     9.76864
_cell_angle_alpha  68.14570
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       536.81063
_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 0.64108 0.66879 0.75369 1.00000
  Li2 Li 0.13902 0.32651 0.74744 1.00000
  Li3 Li 0.63902 0.67349 0.25256 1.00000
  Li4 Li 0.14108 0.33121 0.24631 1.00000
  V1 V 0.00019 0.72948 0.74283 1.00000
  V2 V 0.50019 0.27052 0.25717 1.00000
  Cr1 Cr 0.50000 0.27315 0.75756 1.00000
  Cr2 Cr 0.00000 0.72685 0.24244 1.00000
  P1 P 0.21781 0.91452 0.93503 1.00000
  P2 P 0.32134 0.52376 0.93687 1.00000
  P3 P 0.81900 0.47517 0.56220 1.00000
  P4 P 0.21262 0.91408 0.43250 1.00000
  P5 P 0.71262 0.08592 0.56750 1.00000
  P6 P 0.31900 0.52483 0.43780 1.00000
  P7 P 0.82134 0.47624 0.06313 1.00000
  P8 P 0.71781 0.08548 0.06497 1.00000
  O1 O 0.34913 0.75424 0.91858 1.00000
  O2 O 0.06919 0.92029 0.83891 1.00000
  O3 O 0.82369 0.60369 0.89754 1.00000
  O4 O 0.15747 0.50732 0.86878 1.00000
  O5 O 0.46364 0.48266 0.85117 1.00000
  O6 O 0.67604 0.14712 0.90258 1.00000
  O7 O 0.30805 0.11559 0.87503 1.00000
  O8 O 0.79894 0.88361 0.62763 1.00000
  O9 O 0.17321 0.85088 0.59580 1.00000
  O10 O 0.95948 0.51562 0.64993 1.00000
  O11 O 0.65340 0.48896 0.63055 1.00000
  O12 O 0.32112 0.39580 0.60284 1.00000
  O13 O 0.56334 0.08638 0.66075 1.00000
  O14 O 0.84665 0.24426 0.58185 1.00000
  O15 O 0.34665 0.75574 0.41815 1.00000
  O16 O 0.06334 0.91362 0.33925 1.00000
  O17 O 0.82112 0.60420 0.39716 1.00000
  O18 O 0.15340 0.51104 0.36945 1.00000
  O19 O 0.45948 0.48438 0.35007 1.00000
  O20 O 0.67321 0.14912 0.40420 1.00000
  O21 O 0.29894 0.11639 0.37237 1.00000
  O22 O 0.80805 0.88441 0.12497 1.00000
  O23 O 0.17604 0.85288 0.09742 1.00000
  O24 O 0.96364 0.51734 0.14883 1.00000
  O25 O 0.65747 0.49268 0.13122 1.00000
  O26 O 0.32369 0.39631 0.10246 1.00000
  O27 O 0.56919 0.07971 0.16109 1.00000
  O28 O 0.84913 0.24576 0.08142 1.00000

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