LiVCr(P2O7)2

Alexandria ALEX

Alex-ID: agm005273390 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

LiVCr(P2O7)2

Alex-ID

agm005273390

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

791.19

Å³

Cell a

7.2358

Cell b

8.1083

Cell c

13.5759

α angle

90.11

β angle

96.61

γ angle

90.27

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LiVCr(P2O7)2

3.00 · 4.8%

12.00 · 19.0%

42.00 · 66.7%

Energy & Stability

Energy above hull

0.0078

eV/atom

Formation energy

-2.6413

eV/atom

Corrected total energy

-501.5343

Raw total energy

-460.9531

Electronic Structure

Indirect band gap

1.3763

Direct band gap

1.4062

DOS at Fermi level

-0.0015

Total magnetisation

11.9852

μB

Additional Information

Prototype ID

ABCD4E14_3_spg1

Decomposition

LiCrP2O7 VP2O7

Computed at

2023-03-27 10:25:23.181279

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: agm005273390).

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 agm005273390
data_agm005273390
_cell_length_a     7.23578
_cell_length_b     8.10832
_cell_length_c     13.57589
_cell_angle_alpha  90.10543
_cell_angle_beta   96.60912
_cell_angle_gamma  90.26606
_cell_volume       791.19399
_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 0.15478 0.13209 0.83253 1.00000
  Li2 Li 0.17357 0.63311 0.49785 1.00000
  Li3 Li 0.83586 0.63717 0.16437 1.00000
  V1 V 0.11173 0.50396 0.83787 1.00000
  V2 V 0.77524 0.49155 0.50559 1.00000
  V3 V 0.44472 0.49328 0.17032 1.00000
  Cr1 Cr 0.55486 0.99306 0.82848 1.00000
  Cr2 Cr 0.22366 0.00210 0.49394 1.00000
  Cr3 Cr 0.88693 0.00250 0.16296 1.00000
  P1 P 0.85848 0.22091 0.95592 1.00000
  P2 P 0.47247 0.31955 0.95614 1.00000
  P3 P 0.80095 0.72068 0.71145 1.00000
  P4 P 0.18591 0.81624 0.70484 1.00000
  P5 P 0.53182 0.21914 0.62344 1.00000
  P6 P 0.14759 0.31412 0.62539 1.00000
  P7 P 0.85853 0.82034 0.37481 1.00000
  P8 P 0.47480 0.71878 0.37875 1.00000
  P9 P 0.81319 0.31639 0.29183 1.00000
  P10 P 0.19907 0.22210 0.28962 1.00000
  P11 P 0.52556 0.82195 0.04026 1.00000
  P12 P 0.14142 0.72146 0.04709 1.00000
  O1 O 0.68735 0.35223 0.94474 1.00000
  O2 O 0.80597 0.06907 0.89167 1.00000
  O3 O 0.54150 0.81827 0.93019 1.00000
  O4 O 0.41803 0.14813 0.91485 1.00000
  O5 O 0.36393 0.45502 0.89720 1.00000
  O6 O 0.86820 0.57330 0.77817 1.00000
  O7 O 0.09748 0.66895 0.93777 1.00000
  O8 O 0.96942 0.85320 0.71488 1.00000
  O9 O 0.01798 0.31582 0.91385 1.00000
  O10 O 0.63926 0.81503 0.74208 1.00000
  O11 O 0.57666 0.17625 0.73218 1.00000
  O12 O 0.28561 0.95251 0.76805 1.00000
  O13 O 0.22717 0.64301 0.74772 1.00000
  O14 O 0.11978 0.32430 0.73688 1.00000
  O15 O 0.76352 0.65977 0.60336 1.00000
  O16 O 0.69141 0.32090 0.58790 1.00000
  O17 O 0.36171 0.35475 0.61528 1.00000
  O18 O 0.47316 0.07227 0.55714 1.00000
  O19 O 0.21389 0.81518 0.59523 1.00000
  O20 O 0.96446 0.95729 0.43117 1.00000
  O21 O 0.90734 0.64931 0.42211 1.00000
  O22 O 0.10197 0.14142 0.58782 1.00000
  O23 O 0.04339 0.45126 0.56349 1.00000
  O24 O 0.78235 0.33669 0.40185 1.00000
  O25 O 0.52953 0.56957 0.44633 1.00000
  O26 O 0.64079 0.85072 0.38737 1.00000
  O27 O 0.30689 0.80527 0.41213 1.00000
  O28 O 0.25022 0.18238 0.39836 1.00000
  O29 O 0.87470 0.81379 0.26326 1.00000
  O30 O 0.76697 0.14329 0.25624 1.00000
  O31 O 0.71125 0.45158 0.22695 1.00000
  O32 O 0.43760 0.66221 0.26994 1.00000
  O33 O 0.35615 0.32405 0.25203 1.00000
  O34 O 0.97489 0.80687 0.08268 1.00000
  O35 O 0.02815 0.35692 0.28353 1.00000
  O36 O 0.90961 0.18479 0.06502 1.00000
  O37 O 0.13772 0.07456 0.22455 1.00000
  O38 O 0.62940 0.95726 0.10016 1.00000
  O39 O 0.57332 0.64993 0.08750 1.00000
  O40 O 0.45163 0.33290 0.06772 1.00000
  O41 O 0.19866 0.57008 0.11231 1.00000
  O42 O 0.30693 0.85281 0.05442 1.00000

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