Li2VFe(P2O7)2
Alexandria ALEXAlex-ID: agm005236293 · Space group: P2_1 (#4)
Basic Information
Formula
Li2VFe(P2O7)2
Alex-ID
agm005236293
Elements
5
Sites
44
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
541.49
ų
Cell a
8.2787
Å
Cell b
7.1870
Å
Cell c
9.7657
Å
α angle
68.74
°
β angle
90.00
°
γ angle
90.00
°
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
0.0002
eV/atom
Formation energy
-2.6485
eV/atom
Corrected total energy
-341.4626
eV
Raw total energy
-312.9685
eV
Electronic Structure
Indirect band gap
1.8148
eV
Direct band gap
1.8148
eV
DOS at Fermi level
0.0000
Total magnetisation
14.0000
μB
Additional Information
Prototype ID
ABC2D4E14_13_spg4
Decomposition
Li2VFe(P2O7)2
Computed at
2022-12-13 12:05:16.101553
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: agm005236293).
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 agm005236293
data_agm005236293
_cell_length_a 8.27874
_cell_length_b 7.18696
_cell_length_c 9.76568
_cell_angle_alpha 68.73548
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 541.48770
_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 0.35789 0.57955 0.75391 1.00000
Li2 Li 0.85889 0.92354 0.74472 1.00000
Li3 Li 0.35889 0.07646 0.25528 1.00000
Li4 Li 0.85789 0.42045 0.24609 1.00000
V1 V 0.99971 0.52957 0.74248 1.00000
V2 V 0.49971 0.47043 0.25752 1.00000
Fe1 Fe 0.49980 0.97360 0.75910 1.00000
Fe2 Fe 0.99980 0.02640 0.24090 1.00000
P1 P 0.78441 0.15170 0.93245 1.00000
P2 P 0.67826 0.53860 0.93691 1.00000
P3 P 0.18139 0.96205 0.56288 1.00000
P4 P 0.78569 0.65259 0.43316 1.00000
P5 P 0.28569 0.34741 0.56684 1.00000
P6 P 0.68139 0.03795 0.43712 1.00000
P7 P 0.17826 0.46140 0.06309 1.00000
P8 P 0.28441 0.84830 0.06755 1.00000
O1 O 0.65257 0.32559 0.91886 1.00000
O2 O 0.93191 0.24355 0.83676 1.00000
O3 O 0.17560 0.49989 0.89780 1.00000
O4 O 0.84163 0.62321 0.86897 1.00000
O5 O 0.53669 0.66502 0.85164 1.00000
O6 O 0.32806 0.95058 0.90643 1.00000
O7 O 0.69499 0.01159 0.87130 1.00000
O8 O 0.20003 0.48938 0.62708 1.00000
O9 O 0.82629 0.55460 0.59563 1.00000
O10 O 0.04052 0.83488 0.65013 1.00000
O11 O 0.34531 0.87933 0.63237 1.00000
O12 O 0.67840 0.00118 0.60143 1.00000
O13 O 0.43421 0.25325 0.66029 1.00000
O14 O 0.15332 0.17369 0.58232 1.00000
O15 O 0.65332 0.82631 0.41768 1.00000
O16 O 0.93421 0.74675 0.33971 1.00000
O17 O 0.17840 0.99882 0.39857 1.00000
O18 O 0.84531 0.12067 0.36763 1.00000
O19 O 0.54052 0.16512 0.34987 1.00000
O20 O 0.32629 0.44540 0.40437 1.00000
O21 O 0.70003 0.51062 0.37292 1.00000
O22 O 0.19499 0.98841 0.12870 1.00000
O23 O 0.82806 0.04942 0.09357 1.00000
O24 O 0.03669 0.33498 0.14836 1.00000
O25 O 0.34163 0.37679 0.13103 1.00000
O26 O 0.67560 0.50011 0.10220 1.00000
O27 O 0.43191 0.75645 0.16324 1.00000
O28 O 0.15257 0.67441 0.08114 1.00000
