Li2VFe(P2O7)2
Alexandria ALEXAlex-ID: agm005226868 · Space group: P1 (#1)
Basic Information
Formula
Li2VFe(P2O7)2
Alex-ID
agm005226868
Elements
5
Sites
44
Space group
P1 (#1)
Crystal system
triclinic
Volume
541.24
ų
Cell a
9.6189
Å
Cell b
9.6198
Å
Cell c
7.1864
Å
α angle
79.08
°
β angle
79.10
°
γ angle
118.75
°
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
0.0003
eV/atom
Formation energy
-2.6485
eV/atom
Corrected total energy
-341.4594
eV
Raw total energy
-312.9653
eV
Electronic Structure
Indirect band gap
1.7810
eV
Direct band gap
1.7831
eV
DOS at Fermi level
0.0000
Total magnetisation
14.0000
μB
Additional Information
Prototype ID
ABC2D4E14_19_spg1
Decomposition
Li2VFe(P2O7)2
Computed at
2023-03-23 00:10:20.180874
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: agm005226868).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005226868
data_agm005226868
_cell_length_a 9.61886
_cell_length_b 9.61976
_cell_length_c 7.18637
_cell_angle_alpha 79.07732
_cell_angle_beta 79.09604
_cell_angle_gamma 118.74906
_cell_volume 541.24000
_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 0.06587 0.42394 0.33433 1.00000
Li2 Li 0.32422 0.18276 0.66672 1.00000
Li3 Li 0.56701 0.92568 0.33089 1.00000
Li4 Li 0.82628 0.68464 0.66839 1.00000
V1 V 0.75711 0.75717 0.27308 1.00000
V2 V 0.49227 0.99199 0.72772 1.00000
Fe1 Fe 0.25954 0.25899 0.26642 1.00000
Fe2 Fe 0.99125 0.49109 0.73294 1.00000
P1 P 0.34611 0.52570 0.52547 1.00000
P2 P 0.84838 0.02836 0.52377 1.00000
P3 P 0.67544 0.46027 0.08432 1.00000
P4 P 0.17352 0.95899 0.08558 1.00000
P5 P 0.29104 0.57473 0.91490 1.00000
P6 P 0.78975 0.07609 0.91510 1.00000
P7 P 0.22264 0.90338 0.47464 1.00000
P8 P 0.72335 0.40214 0.47599 1.00000
O1 O 0.19345 0.12713 0.08570 1.00000
O2 O 0.01440 0.19102 0.39592 1.00000
O3 O 0.21055 0.05503 0.48770 1.00000
O4 O 0.27448 0.47038 0.11713 1.00000
O5 O 0.49259 0.32064 0.14261 1.00000
O6 O 0.33128 0.36990 0.48316 1.00000
O7 O 0.19581 0.53997 0.51162 1.00000
O8 O 0.69774 0.04057 0.50760 1.00000
O9 O 0.55920 0.23542 0.60203 1.00000
O10 O 0.06002 0.73754 0.60296 1.00000
O11 O 0.62084 0.05530 0.91684 1.00000
O12 O 0.12279 0.55460 0.91619 1.00000
O13 O 0.34135 0.49304 0.75644 1.00000
O14 O 0.75484 0.40797 0.24468 1.00000
O15 O 0.25540 0.90835 0.24378 1.00000
O16 O 0.69647 0.62924 0.08106 1.00000
O17 O 0.51266 0.68982 0.39898 1.00000
O18 O 0.70922 0.55153 0.49313 1.00000
O19 O 0.87966 0.41708 0.51701 1.00000
O20 O 0.38020 0.91973 0.51460 1.00000
O21 O 0.92944 0.25926 0.85530 1.00000
O22 O 0.43271 0.75740 0.85169 1.00000
O23 O 0.27608 0.97590 0.88337 1.00000
O24 O 0.78186 0.47731 0.88308 1.00000
O25 O 0.77263 0.97157 0.11628 1.00000
O26 O 0.99060 0.81690 0.15064 1.00000
O27 O 0.83175 0.87026 0.48529 1.00000
O28 O 0.84261 0.99682 0.75494 1.00000
