LiVCr(P2O7)2
Alexandria ALEXAlex-ID: agm005271085 · Space group: P1 (#1)
Basic Information
Formula
LiVCr(P2O7)2
Alex-ID
agm005271085
Elements
5
Sites
63
Space group
P1 (#1)
Crystal system
triclinic
Volume
790.63
ų
Cell a
7.2289
Å
Cell b
8.0972
Å
Cell c
13.5998
Å
α angle
89.89
°
β angle
83.32
°
γ angle
90.09
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
LiVCr(P2O7)2
Li
3.00 · 4.8%
V
3.00 · 4.8%
Cr
3.00 · 4.8%
P
12.00 · 19.0%
O
42.00 · 66.7%
Energy & Stability
Energy above hull
0.0077
eV/atom
Formation energy
-2.6414
eV/atom
Corrected total energy
-501.5376
eV
Raw total energy
-460.9565
eV
Electronic Structure
Indirect band gap
1.3807
eV
Direct band gap
1.3942
eV
DOS at Fermi level
-0.0010
Total magnetisation
11.9923
μB
Additional Information
Prototype ID
ABCD4E14_3_spg1
Decomposition
LiCrP2O7 VP2O7
Computed at
2023-03-27 11:49:06.085694
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: agm005271085).
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 agm005271085
data_agm005271085
_cell_length_a 7.22888
_cell_length_b 8.09716
_cell_length_c 13.59983
_cell_angle_alpha 89.88992
_cell_angle_beta 83.31613
_cell_angle_gamma 90.08694
_cell_volume 790.63141
_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 0.15817 0.86744 0.16454 1.00000
Li2 Li 0.82219 0.86897 0.49896 1.00000
Li3 Li 0.84094 0.36488 0.83324 1.00000
V1 V 0.11491 0.49509 0.16215 1.00000
V2 V 0.77795 0.49649 0.49366 1.00000
V3 V 0.44523 0.50734 0.82799 1.00000
Cr1 Cr 0.55448 0.00587 0.16983 1.00000
Cr2 Cr 0.22457 0.00580 0.50577 1.00000
Cr3 Cr 0.88932 0.99693 0.83783 1.00000
P1 P 0.85970 0.77779 0.04530 1.00000
P2 P 0.47546 0.67909 0.04189 1.00000
P3 P 0.80159 0.27790 0.28761 1.00000
P4 P 0.18985 0.18304 0.29451 1.00000
P5 P 0.52565 0.78043 0.37824 1.00000
P6 P 0.14213 0.68148 0.37529 1.00000
P7 P 0.85423 0.18440 0.62671 1.00000
P8 P 0.46751 0.28021 0.62304 1.00000
P9 P 0.81656 0.68441 0.70597 1.00000
P10 P 0.19945 0.77933 0.71137 1.00000
P11 P 0.52808 0.17876 0.95797 1.00000
P12 P 0.14185 0.27964 0.95422 1.00000
O1 O 0.68879 0.64526 0.05631 1.00000
O2 O 0.80716 0.92800 0.11049 1.00000
O3 O 0.54800 0.18080 0.06746 1.00000
O4 O 0.42070 0.85004 0.08329 1.00000
O5 O 0.36469 0.54234 0.09952 1.00000
O6 O 0.87036 0.42880 0.22386 1.00000
O7 O 0.09480 0.32863 0.06376 1.00000
O8 O 0.97011 0.14751 0.28676 1.00000
O9 O 0.02012 0.68350 0.08630 1.00000
O10 O 0.64193 0.18284 0.25472 1.00000
O11 O 0.56854 0.82272 0.26956 1.00000
O12 O 0.28420 0.04926 0.22678 1.00000
O13 O 0.23019 0.35757 0.25129 1.00000
O14 O 0.12746 0.67914 0.26247 1.00000
O15 O 0.75372 0.33421 0.39615 1.00000
O16 O 0.68847 0.68582 0.41697 1.00000
O17 O 0.35514 0.64760 0.39040 1.00000
O18 O 0.47640 0.92903 0.44554 1.00000
O19 O 0.22331 0.17820 0.40158 1.00000
O20 O 0.95241 0.04867 0.56295 1.00000
O21 O 0.89631 0.35761 0.58290 1.00000
O22 O 0.08815 0.85196 0.41857 1.00000
O23 O 0.03013 0.54318 0.43008 1.00000
O24 O 0.79255 0.67573 0.59431 1.00000
O25 O 0.53454 0.42973 0.55766 1.00000
O26 O 0.63630 0.14831 0.61921 1.00000
O27 O 0.30606 0.18480 0.59209 1.00000
O28 O 0.24237 0.82448 0.60301 1.00000
O29 O 0.88528 0.18413 0.73576 1.00000
O30 O 0.77072 0.85672 0.74362 1.00000
O31 O 0.71056 0.54602 0.76693 1.00000
O32 O 0.42744 0.33891 0.73137 1.00000
O33 O 0.35955 0.67848 0.74623 1.00000
O34 O 0.97620 0.19394 0.91721 1.00000
O35 O 0.02932 0.64263 0.71879 1.00000
O36 O 0.90866 0.81594 0.93640 1.00000
O37 O 0.14025 0.92436 0.77869 1.00000
O38 O 0.62946 0.04363 0.89718 1.00000
O39 O 0.57656 0.35100 0.91027 1.00000
O40 O 0.45950 0.66789 0.93010 1.00000
O41 O 0.19976 0.43363 0.89074 1.00000
O42 O 0.30780 0.14906 0.94641 1.00000
