LiNbVP2(O4F)2
Alexandria ALEXAlex-ID: agm010355424 · Space group: P-1 (#2)
Basic Information
Formula
LiNbVP2(O4F)2
Alex-ID
agm010355424
Elements
6
Sites
60
Space group
P-1 (#2)
Crystal system
triclinic
Volume
767.42
ų
Cell a
5.4074
Å
Cell b
7.6208
Å
Cell c
20.1793
Å
α angle
87.18
°
β angle
97.34
°
γ angle
111.49
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
LiNbVP2(O4F)2
Li
4.00 · 6.7%
Nb
4.00 · 6.7%
V
4.00 · 6.7%
P
8.00 · 13.3%
O
32.00 · 53.3%
F
8.00 · 13.3%
Energy & Stability
Energy above hull
0.0388
eV/atom
Formation energy
-2.8544
eV/atom
Corrected total energy
-468.9774
eV
Raw total energy
-439.7762
eV
Electronic Structure
Indirect band gap
0.1119
eV
Direct band gap
0.1844
eV
DOS at Fermi level
4.8764
Total magnetisation
12.3005
μB
Additional Information
Prototype ID
ABCD2E2F8_32_spg2
Decomposition
VP LiVP2O7 LiVF4 Li3VF6 VP2 NbPO5
Computed at
2025-02-03 15:09:50
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: agm010355424).
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 agm010355424
data_agm010355424
_cell_length_a 5.40739
_cell_length_b 7.62082
_cell_length_c 20.17932
_cell_angle_alpha 87.18429
_cell_angle_beta 97.33860
_cell_angle_gamma 111.48958
_cell_volume 767.41743
_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 0.12204 0.61318 0.12447 1.00000
Li2 Li 0.37177 0.86446 0.37426 1.00000
Li3 Li 0.62104 0.11474 0.62421 1.00000
Li4 Li 0.87107 0.36472 0.87423 1.00000
Nb1 Nb 0.99680 0.98895 0.99938 1.00000
Nb2 Nb 0.24717 0.23888 0.24942 1.00000
Nb3 Nb 0.49665 0.48913 0.49935 1.00000
Nb4 Nb 0.74602 0.73915 0.74937 1.00000
V1 V 0.12105 0.11404 0.62437 1.00000
V2 V 0.37110 0.36397 0.87439 1.00000
V3 V 0.62232 0.61396 0.12441 1.00000
V4 V 0.87176 0.86391 0.37438 1.00000
P1 P 0.16041 0.78382 0.52550 1.00000
P2 P 0.08246 0.44440 0.72324 1.00000
P3 P 0.33340 0.69424 0.97329 1.00000
P4 P 0.58346 0.94424 0.22323 1.00000
P5 P 0.40960 0.03379 0.77550 1.00000
P6 P 0.66017 0.28367 0.02548 1.00000
P7 P 0.91079 0.53346 0.27558 1.00000
P8 P 0.83293 0.19447 0.47318 1.00000
O1 O 0.11184 0.90263 0.78508 1.00000
O2 O 0.16308 0.86188 0.45455 1.00000
O3 O 0.26361 0.92987 0.58072 1.00000
O4 O 0.08554 0.40595 0.28404 1.00000
O5 O 0.15937 0.82224 0.96497 1.00000
O6 O 0.97873 0.29841 0.66800 1.00000
O7 O 0.07987 0.36632 0.79420 1.00000
O8 O 0.33533 0.65643 0.53395 1.00000
O9 O 0.22890 0.54823 0.91805 1.00000
O10 O 0.13070 0.32593 0.46370 1.00000
O11 O 0.33099 0.61614 0.04424 1.00000
O12 O 0.58409 0.90610 0.78389 1.00000
O13 O 0.47985 0.79820 0.16801 1.00000
O14 O 0.38024 0.57564 0.71370 1.00000
O15 O 0.36235 0.15277 0.03513 1.00000
O16 O 0.58069 0.86617 0.29419 1.00000
O17 O 0.41221 0.11183 0.70454 1.00000
O18 O 0.63124 0.82509 0.96365 1.00000
O19 O 0.61304 0.40212 0.28513 1.00000
O20 O 0.51348 0.17986 0.83071 1.00000
O21 O 0.40884 0.07184 0.21483 1.00000
O22 O 0.66252 0.36176 0.95453 1.00000
O23 O 0.86267 0.65232 0.53500 1.00000
O24 O 0.76449 0.42968 0.08071 1.00000
O25 O 0.65813 0.32192 0.46476 1.00000
O26 O 0.91336 0.61133 0.20460 1.00000
O27 O 0.01420 0.67964 0.33076 1.00000
O28 O 0.83429 0.15574 0.03379 1.00000
O29 O 0.90794 0.57206 0.71488 1.00000
O30 O 0.72962 0.04847 0.41795 1.00000
O31 O 0.83013 0.11641 0.54414 1.00000
O32 O 0.88124 0.07556 0.21372 1.00000
F1 F 0.04486 0.14487 0.91514 1.00000
F2 F 0.29537 0.39520 0.16522 1.00000
F3 F 0.19886 0.08256 0.33362 1.00000
F4 F 0.54492 0.64521 0.41514 1.00000
F5 F 0.44824 0.33288 0.58359 1.00000
F6 F 0.79439 0.89516 0.66514 1.00000
F7 F 0.69786 0.58301 0.83363 1.00000
F8 F 0.94868 0.83297 0.08362 1.00000
