LiVCr(P2O7)2

Alexandria ALEX

Alex-ID: agm005284431 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

LiVCr(P2O7)2

Alex-ID

agm005284431

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,054.82

Å³

Cell a

8.1009

Cell b

9.7555

Cell c

13.3670

α angle

86.90

β angle

89.89

γ angle

89.94

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LiVCr(P2O7)2

4.00 · 4.8%

16.00 · 19.0%

56.00 · 66.7%

Energy & Stability

Energy above hull

0.0080

eV/atom

Formation energy

-2.6411

eV/atom

Corrected total energy

-668.6973

Raw total energy

-614.5890

Electronic Structure

Indirect band gap

1.3360

Direct band gap

1.3413

DOS at Fermi level

-0.0017

Total magnetisation

15.9827

μB

Additional Information

Prototype ID

ABCD4E14_5_spg1

Decomposition

LiCrP2O7 VP2O7

Computed at

2023-03-27 12:30:51.941337

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: agm005284431).

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 agm005284431
data_agm005284431
_cell_length_a     8.10087
_cell_length_b     9.75550
_cell_length_c     13.36700
_cell_angle_alpha  86.90360
_cell_angle_beta   89.88675
_cell_angle_gamma  89.93595
_cell_volume       1054.82309
_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 0.13304 0.16986 0.83801 1.00000
  Li2 Li 0.13115 0.41731 0.33978 1.00000
  Li3 Li 0.63556 0.58546 0.66457 1.00000
  Li4 Li 0.63454 0.83242 0.16399 1.00000
  V1 V 0.50518 0.17327 0.86212 1.00000
  V2 V 0.50370 0.42090 0.36316 1.00000
  V3 V 0.49141 0.67523 0.86443 1.00000
  V4 V 0.49264 0.92736 0.36385 1.00000
  Cr1 Cr 0.99429 0.07366 0.63737 1.00000
  Cr2 Cr 0.99226 0.32473 0.13597 1.00000
  Cr3 Cr 0.00211 0.57701 0.63513 1.00000
  Cr4 Cr 0.00342 0.82581 0.13711 1.00000
  P1 P 0.81979 0.06777 0.25587 1.00000
  P2 P 0.22116 0.09136 0.04742 1.00000
  P3 P 0.72330 0.15608 0.45379 1.00000
  P4 P 0.31962 0.18575 0.24054 1.00000
  P5 P 0.81675 0.32179 0.75878 1.00000
  P6 P 0.22136 0.33831 0.54603 1.00000
  P7 P 0.72021 0.41118 0.95444 1.00000
  P8 P 0.31576 0.43058 0.73783 1.00000
  P9 P 0.81670 0.57058 0.26049 1.00000
  P10 P 0.22035 0.58814 0.04621 1.00000
  P11 P 0.71775 0.66114 0.45336 1.00000
  P12 P 0.31520 0.67924 0.24013 1.00000
  P13 P 0.82126 0.81662 0.75772 1.00000
  P14 P 0.22099 0.84086 0.54738 1.00000
  P15 P 0.72132 0.90593 0.95270 1.00000
  P16 P 0.31935 0.93438 0.74227 1.00000
  O1 O 0.14898 0.00127 0.74941 1.00000
  O2 O 0.45637 0.03431 0.76804 1.00000
  O3 O 0.33213 0.05092 0.30606 1.00000
  O4 O 0.57121 0.06133 0.45515 1.00000
  O5 O 0.67194 0.05412 0.91985 1.00000
  O6 O 0.85069 0.10904 0.37045 1.00000
  O7 O 0.31604 0.10370 0.94683 1.00000
  O8 O 0.35281 0.14773 0.12723 1.00000
  O9 O 0.81915 0.15910 0.54951 1.00000
  O10 O 0.06952 0.18485 0.04115 1.00000
  O11 O 0.17803 0.19264 0.57994 1.00000
  O12 O 0.81669 0.19934 0.19037 1.00000
  O13 O 0.95270 0.21770 0.74156 1.00000
  O14 O 0.14808 0.25067 0.24690 1.00000
  O15 O 0.64323 0.25774 0.75929 1.00000
  O16 O 0.45641 0.28595 0.26491 1.00000
  O17 O 0.32541 0.29718 0.80563 1.00000
  O18 O 0.66591 0.30437 0.42164 1.00000
  O19 O 0.57305 0.31032 0.95343 1.00000
  O20 O 0.31544 0.34463 0.44486 1.00000
  O21 O 0.85256 0.36612 0.87153 1.00000
  O22 O 0.81508 0.41283 0.05057 1.00000
  O23 O 0.35777 0.39336 0.62435 1.00000
  O24 O 0.17472 0.44162 0.07807 1.00000
  O25 O 0.07470 0.43727 0.53738 1.00000
  O26 O 0.81601 0.45058 0.68877 1.00000
  O27 O 0.95205 0.46622 0.24245 1.00000
  O28 O 0.64322 0.50728 0.26121 1.00000
  O29 O 0.14229 0.48717 0.74077 1.00000
  O30 O 0.45210 0.53421 0.76006 1.00000
  O31 O 0.32439 0.54605 0.30879 1.00000
  O32 O 0.56916 0.56184 0.45580 1.00000
  O33 O 0.65864 0.55578 0.92046 1.00000
  O34 O 0.85333 0.61208 0.37466 1.00000
  O35 O 0.32119 0.59258 0.94865 1.00000
  O36 O 0.35625 0.63968 0.12769 1.00000
  O37 O 0.80363 0.65776 0.55422 1.00000
  O38 O 0.07474 0.68710 0.04269 1.00000
  O39 O 0.18354 0.69127 0.57573 1.00000
  O40 O 0.81702 0.70077 0.19225 1.00000
  O41 O 0.95610 0.71544 0.73570 1.00000
  O42 O 0.14266 0.73789 0.24422 1.00000
  O43 O 0.64879 0.74534 0.75809 1.00000
  O44 O 0.45248 0.78245 0.26195 1.00000
  O45 O 0.33111 0.80006 0.80883 1.00000
  O46 O 0.66280 0.80626 0.41865 1.00000
  O47 O 0.56757 0.81215 0.95670 1.00000
  O48 O 0.32356 0.84953 0.45046 1.00000
  O49 O 0.85224 0.85346 0.87421 1.00000
  O50 O 0.80639 0.90233 0.05395 1.00000
  O51 O 0.35261 0.89477 0.63015 1.00000
  O52 O 0.18461 0.94244 0.07689 1.00000
  O53 O 0.07101 0.93447 0.54501 1.00000
  O54 O 0.81827 0.95032 0.69497 1.00000
  O55 O 0.95585 0.96681 0.23505 1.00000
  O56 O 0.64826 0.99512 0.25604 1.00000

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