Li2VFe(P2O7)2
Alexandria ALEXAlex-ID: agm005232262 · Space group: P1 (#1)
Basic Information
Formula
Li2VFe(P2O7)2
Alex-ID
agm005232262
Elements
5
Sites
44
Space group
P1 (#1)
Crystal system
triclinic
Volume
541.49
ų
Cell a
7.0331
Å
Cell b
9.8039
Å
Cell c
8.2795
Å
α angle
90.25
°
β angle
89.64
°
γ angle
108.46
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li2VFe(P2O7)2
Li
4.00 · 9.1%
V
2.00 · 4.5%
Fe
2.00 · 4.5%
P
8.00 · 18.2%
O
28.00 · 63.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.6487
eV/atom
Corrected total energy
-341.4705
eV
Raw total energy
-312.9763
eV
Electronic Structure
Indirect band gap
1.7739
eV
Direct band gap
1.7781
eV
DOS at Fermi level
0.0000
Total magnetisation
14.0000
μB
Additional Information
Prototype ID
ABC2D4E14_11_spg1
Decomposition
Li2VFe(P2O7)2
Computed at
2023-03-23 00:09:31.924874
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: agm005232262).
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 agm005232262
data_agm005232262
_cell_length_a 7.03314
_cell_length_b 9.80394
_cell_length_c 8.27949
_cell_angle_alpha 90.25389
_cell_angle_beta 89.63526
_cell_angle_gamma 108.46386
_cell_volume 541.49178
_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 0.66680 0.08833 0.85815 1.00000
Li2 Li 0.66678 0.58830 0.85813 1.00000
Li3 Li 0.33242 0.41187 0.35841 1.00000
Li4 Li 0.33239 0.91184 0.35844 1.00000
V1 V 0.72858 0.60686 0.49950 1.00000
V2 V 0.72857 0.10685 0.49951 1.00000
Fe1 Fe 0.26805 0.89336 0.00006 1.00000
Fe2 Fe 0.26801 0.39336 0.00006 1.00000
P1 P 0.52427 0.19969 0.17892 1.00000
P2 P 0.52430 0.69970 0.17892 1.00000
P3 P 0.08488 0.10896 0.78655 1.00000
P4 P 0.08491 0.60898 0.78656 1.00000
P5 P 0.91515 0.38943 0.28372 1.00000
P6 P 0.91519 0.88944 0.28372 1.00000
P7 P 0.47463 0.30092 0.68063 1.00000
P8 P 0.47466 0.80093 0.68064 1.00000
O1 O 0.85173 0.01987 0.32615 1.00000
O2 O 0.85169 0.51987 0.32611 1.00000
O3 O 0.88389 0.07007 0.69967 1.00000
O4 O 0.88391 0.57009 0.69968 1.00000
O5 O 0.48326 0.09348 0.03723 1.00000
O6 O 0.48327 0.59348 0.03725 1.00000
O7 O 0.50893 0.12327 0.34219 1.00000
O8 O 0.50895 0.62328 0.34220 1.00000
O9 O 0.60375 0.20072 0.67634 1.00000
O10 O 0.60375 0.70072 0.67634 1.00000
O11 O 0.91993 0.29669 0.43145 1.00000
O12 O 0.91997 0.79668 0.43144 1.00000
O13 O 0.75699 0.29498 0.15210 1.00000
O14 O 0.75701 0.79501 0.15211 1.00000
O15 O 0.24527 0.20257 0.65385 1.00000
O16 O 0.24529 0.70261 0.65386 1.00000
O17 O 0.08644 0.20389 0.93458 1.00000
O18 O 0.08647 0.70388 0.93461 1.00000
O19 O 0.39882 0.30180 0.17726 1.00000
O20 O 0.39884 0.80181 0.17728 1.00000
O21 O 0.48922 0.37680 0.84466 1.00000
O22 O 0.48927 0.87681 0.84468 1.00000
O23 O 0.51448 0.40782 0.54002 1.00000
O24 O 0.51452 0.90784 0.54003 1.00000
O25 O 0.11763 0.43111 0.19541 1.00000
O26 O 0.11767 0.93114 0.19541 1.00000
O27 O 0.14476 0.47745 0.82865 1.00000
O28 O 0.14470 0.97743 0.82869 1.00000
