LiVCr(P2O7)2

Alexandria ALEX

Alex-ID: agm005239469 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

LiVCr(P2O7)2

Alex-ID

agm005239469

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,054.49

Å³

Cell a

7.2369

Cell b

9.6419

Cell c

16.9075

α angle

102.03

β angle

96.30

γ angle

111.07

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

0.0087

eV/atom

Formation energy

-2.6404

eV/atom

Corrected total energy

-668.6376

Raw total energy

-614.5294

Electronic Structure

Indirect band gap

1.3262

Direct band gap

1.3283

DOS at Fermi level

-0.0021

Total magnetisation

15.9879

μB

Additional Information

Prototype ID

ABCD4E14_7_spg1

Decomposition

LiCrP2O7 VP2O7

Computed at

2023-03-27 13:00:37.670577

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: agm005239469).

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 agm005239469
data_agm005239469
_cell_length_a     7.23686
_cell_length_b     9.64187
_cell_length_c     16.90751
_cell_angle_alpha  102.02613
_cell_angle_beta   96.29646
_cell_angle_gamma  111.06727
_cell_volume       1054.48845
_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 0.28811 0.96587 0.43444 1.00000
  Li2 Li 0.26088 0.58554 0.68102 1.00000
  Li3 Li 0.01291 0.33942 0.18216 1.00000
  Li4 Li 0.04074 0.71718 0.93429 1.00000
  V1 V 0.15459 0.88152 0.24770 1.00000
  V2 V 0.90129 0.63171 0.74849 1.00000
  V3 V 0.65812 0.38452 0.25429 1.00000
  V4 V 0.41241 0.13416 0.75297 1.00000
  Cr1 Cr 0.72034 0.99437 0.50334 1.00000
  Cr2 Cr 0.47164 0.74402 0.00340 1.00000
  Cr3 Cr 0.21925 0.49182 0.49833 1.00000
  Cr4 Cr 0.97034 0.24366 0.99838 1.00000
  P1 P 0.33883 0.85560 0.59374 1.00000
  P2 P 0.08505 0.60486 0.09172 1.00000
  P3 P 0.78495 0.87911 0.89089 1.00000
  P4 P 0.53953 0.62902 0.39007 1.00000
  P5 P 0.98083 0.89325 0.64100 1.00000
  P6 P 0.72581 0.63576 0.13968 1.00000
  P7 P 0.37552 0.85755 0.84111 1.00000
  P8 P 0.13427 0.61082 0.34228 1.00000
  P9 P 0.83728 0.35447 0.58747 1.00000
  P10 P 0.59328 0.10616 0.08974 1.00000
  P11 P 0.28622 0.37873 0.88804 1.00000
  P12 P 0.02981 0.12724 0.38916 1.00000
  P13 P 0.48063 0.38347 0.63850 1.00000
  P14 P 0.23603 0.13999 0.13980 1.00000
  P15 P 0.88058 0.35993 0.84121 1.00000
  P16 P 0.62137 0.10562 0.34009 1.00000
  O1 O 0.55581 0.94179 0.09091 1.00000
  O2 O 0.44834 0.98555 0.27170 1.00000
  O3 O 0.14642 0.98789 0.16453 1.00000
  O4 O 0.80927 0.91168 0.59241 1.00000
  O5 O 0.55572 0.65804 0.09228 1.00000
  O6 O 0.64887 0.80291 0.41248 1.00000
  O7 O 0.43197 0.91534 0.52444 1.00000
  O8 O 0.18221 0.66611 0.02379 1.00000
  O9 O 0.44645 0.96215 0.67994 1.00000
  O10 O 0.19155 0.71220 0.17852 1.00000
  O11 O 0.16082 0.77551 0.33749 1.00000
  O12 O 0.86359 0.77275 0.21360 1.00000
  O13 O 0.11524 0.85835 0.57563 1.00000
  O14 O 0.86330 0.60879 0.07343 1.00000
  O15 O 0.57563 0.82957 0.82471 1.00000
  O16 O 0.33179 0.58379 0.32177 1.00000
  O17 O 0.73613 0.81912 0.96614 1.00000
  O18 O 0.48220 0.56378 0.46251 1.00000
  O19 O 0.31127 0.69018 0.59226 1.00000
  O20 O 0.06016 0.44116 0.09190 1.00000
  O21 O 0.33945 0.83465 0.92578 1.00000
  O22 O 0.11257 0.59813 0.42865 1.00000
  O23 O 0.20916 0.72935 0.77121 1.00000
  O24 O 0.96392 0.48383 0.27353 1.00000
  O25 O 0.89675 0.74602 0.67261 1.00000
  O26 O 0.64907 0.48877 0.16993 1.00000
  O27 O 0.90176 0.79354 0.84408 1.00000
  O28 O 0.65650 0.55094 0.33937 1.00000
  O29 O 0.31192 0.41863 0.59682 1.00000
  O30 O 0.06786 0.17402 0.09706 1.00000
  O31 O 0.39704 0.55315 0.91071 1.00000
  O32 O 0.14363 0.29990 0.40701 1.00000
  O33 O 0.94017 0.41292 0.52123 1.00000
  O34 O 0.69300 0.16265 0.02214 1.00000
  O35 O 0.95129 0.47064 0.67409 1.00000
  O36 O 0.70785 0.22092 0.17580 1.00000
  O37 O 0.91374 0.52712 0.83627 1.00000
  O38 O 0.65832 0.27092 0.33458 1.00000
  O39 O 0.61045 0.51951 0.71504 1.00000
  O40 O 0.36355 0.27337 0.21678 1.00000
  O41 O 0.61831 0.36727 0.57215 1.00000
  O42 O 0.37312 0.11847 0.07448 1.00000
  O43 O 0.07816 0.33427 0.82048 1.00000
  O44 O 0.81997 0.07687 0.32335 1.00000
  O45 O 0.23142 0.31614 0.96167 1.00000
  O46 O 0.98407 0.06949 0.46527 1.00000
  O47 O 0.80303 0.19193 0.59050 1.00000
  O48 O 0.86312 0.34968 0.92839 1.00000
  O49 O 0.58819 0.08507 0.42552 1.00000
  O50 O 0.70513 0.23941 0.77404 1.00000
  O51 O 0.39960 0.23262 0.66348 1.00000
  O52 O 0.40041 0.29944 0.83706 1.00000
  O53 O 0.14512 0.04110 0.34192 1.00000
  O54 O 0.89860 0.05130 0.90921 1.00000
  O55 O 0.40303 0.02010 0.83587 1.00000
  O56 O 0.11617 0.02791 0.71481 1.00000

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