Li2VCr(P2O7)2
Alexandria ALEXAlex-ID: agm005280997 · Space group: P1 (#1)
Basic Information
Formula
Li2VCr(P2O7)2
Alex-ID
agm005280997
Elements
5
Sites
44
Space group
P1 (#1)
Crystal system
triclinic
Volume
536.78
ų
Cell a
9.5875
Å
Cell b
9.5827
Å
Cell c
7.0223
Å
α angle
99.26
°
β angle
99.25
°
γ angle
118.74
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li2VCr(P2O7)2
Li
4.00 · 9.1%
V
2.00 · 4.5%
Cr
2.00 · 4.5%
P
8.00 · 18.2%
O
28.00 · 63.6%
Energy & Stability
Energy above hull
0.0003
eV/atom
Formation energy
-2.6975
eV/atom
Corrected total energy
-345.9377
eV
Raw total energy
-318.8836
eV
Electronic Structure
Indirect band gap
2.1736
eV
Direct band gap
2.1760
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB
Additional Information
Prototype ID
ABC2D4E14_18_spg1
Decomposition
Li2VCr(P2O7)2
Computed at
2022-12-13 13:22:43.233244
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: agm005280997).
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 agm005280997
data_agm005280997
_cell_length_a 9.58753
_cell_length_b 9.58274
_cell_length_c 7.02225
_cell_angle_alpha 99.25524
_cell_angle_beta 99.24683
_cell_angle_gamma 118.74139
_cell_volume 536.78366
_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 0.16039 0.02081 0.67181 1.00000
Li2 Li 0.73277 0.09248 0.33183 1.00000
Li3 Li 0.22887 0.58969 0.32476 1.00000
Li4 Li 0.65738 0.51687 0.67080 1.00000
V1 V 0.85845 0.35755 0.73088 1.00000
V2 V 0.89345 0.89365 0.27213 1.00000
Cr1 Cr 0.39337 0.39284 0.27167 1.00000
Cr2 Cr 0.35531 0.85590 0.72568 1.00000
P1 P 0.11135 0.29103 0.52254 1.00000
P2 P 0.74515 0.03227 0.91332 1.00000
P3 P 0.25231 0.53472 0.91514 1.00000
P4 P 0.45964 0.13971 0.47390 1.00000
P5 P 0.60764 0.78794 0.52560 1.00000
P6 P 0.71535 0.50092 0.08823 1.00000
P7 P 0.21789 0.00154 0.08355 1.00000
P8 P 0.96156 0.64111 0.47792 1.00000
O1 O 0.07458 0.11290 0.48328 1.00000
O2 O 0.35972 0.03770 0.60204 1.00000
O3 O 0.57779 0.01554 0.91145 1.00000
O4 O 0.08410 0.51389 0.92182 1.00000
O5 O 0.22339 0.37480 0.75280 1.00000
O6 O 0.37819 0.02927 0.24321 1.00000
O7 O 0.23734 0.16959 0.08089 1.00000
O8 O 0.21160 0.38904 0.39162 1.00000
O9 O 0.45131 0.29729 0.48751 1.00000
O10 O 0.13857 0.67505 0.51758 1.00000
O11 O 0.63811 0.17838 0.51588 1.00000
O12 O 0.85808 0.18207 0.84779 1.00000
O13 O 0.36231 0.68903 0.85642 1.00000
O14 O 0.22099 0.91563 0.88184 1.00000
O15 O 0.71980 0.41802 0.88645 1.00000
O16 O 0.33813 0.52928 0.11535 1.00000
O17 O 0.82885 0.03088 0.11633 1.00000
O18 O 0.06523 0.89071 0.14566 1.00000
O19 O 0.56401 0.38842 0.14993 1.00000
O20 O 0.57151 0.61017 0.48342 1.00000
O21 O 0.44925 0.79480 0.50992 1.00000
O22 O 0.95346 0.29716 0.50855 1.00000
O23 O 0.86119 0.53838 0.60601 1.00000
O24 O 0.71639 0.86935 0.75665 1.00000
O25 O 0.87788 0.53083 0.24725 1.00000
O26 O 0.73350 0.66883 0.08641 1.00000
O27 O 0.71144 0.88963 0.39958 1.00000
O28 O 0.95682 0.79989 0.49461 1.00000
