Li7V(O2F)2
Alexandria ALEXAlex-ID: agm005282729 · Space group: P1 (#1)
Basic Information
Formula
Li7V(O2F)2
Alex-ID
agm005282729
Elements
4
Sites
56
Space group
P1 (#1)
Crystal system
triclinic
Volume
540.05
ų
Cell a
5.5179
Å
Cell b
10.4588
Å
Cell c
9.8141
Å
α angle
107.49
°
β angle
90.63
°
γ angle
90.95
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li7V(O2F)2
Li
28.00 · 50.0%
V
4.00 · 7.1%
O
16.00 · 28.6%
F
8.00 · 14.3%
Energy & Stability
Energy above hull
0.0922
eV/atom
Formation energy
-2.4017
eV/atom
Corrected total energy
-315.2505
eV
Raw total energy
-297.2858
eV
Electronic Structure
Indirect band gap
1.9332
eV
Direct band gap
1.9896
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB
Additional Information
Prototype ID
AB2C4D7_90_spg1
Decomposition
LiVO2 LiF Li2O
Computed at
2024-10-16 20:10:57
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: agm005282729).
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 agm005282729
data_agm005282729
_cell_length_a 5.51791
_cell_length_b 10.45884
_cell_length_c 9.81406
_cell_angle_alpha 107.48823
_cell_angle_beta 90.62977
_cell_angle_gamma 90.94545
_cell_volume 540.05026
_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 0.16602 0.17106 0.24589 1.00000
Li2 Li 0.66603 0.67105 0.24589 1.00000
Li3 Li 0.18205 0.67342 0.74681 1.00000
Li4 Li 0.68204 0.17342 0.74681 1.00000
Li5 Li 0.19005 0.66765 0.37462 1.00000
Li6 Li 0.69005 0.16765 0.37462 1.00000
Li7 Li 0.30087 0.33832 0.12705 1.00000
Li8 Li 0.80089 0.83832 0.12705 1.00000
Li9 Li 0.39440 0.40380 0.45885 1.00000
Li10 Li 0.89440 0.90379 0.45885 1.00000
Li11 Li 0.35026 0.81559 0.94894 1.00000
Li12 Li 0.85025 0.31559 0.94893 1.00000
Li13 Li 0.50931 0.50687 0.70107 1.00000
Li14 Li 0.00929 0.00688 0.70105 1.00000
Li15 Li 0.63001 0.17337 0.05715 1.00000
Li16 Li 0.13002 0.67336 0.05714 1.00000
Li17 Li 0.63149 0.67081 0.54512 1.00000
Li18 Li 0.13150 0.17081 0.54512 1.00000
Li19 Li 0.70193 0.67593 0.88347 1.00000
Li20 Li 0.20191 0.17593 0.88346 1.00000
Li21 Li 0.80482 0.30483 0.61036 1.00000
Li22 Li 0.30482 0.80483 0.61036 1.00000
Li23 Li 0.78722 0.40558 0.27102 1.00000
Li24 Li 0.28721 0.90558 0.27102 1.00000
Li25 Li 0.84966 0.81130 0.74401 1.00000
Li26 Li 0.34964 0.31129 0.74401 1.00000
Li27 Li 0.00649 0.47710 0.80838 1.00000
Li28 Li 0.50648 0.97710 0.80838 1.00000
V1 V 0.03396 0.00197 0.99369 1.00000
V2 V 0.98732 0.49503 0.52661 1.00000
V3 V 0.53396 0.50198 0.99369 1.00000
V4 V 0.48729 0.99503 0.52661 1.00000
O1 O 0.17646 0.87623 0.80209 1.00000
O2 O 0.67645 0.37624 0.80209 1.00000
O3 O 0.28881 0.13576 0.05274 1.00000
O4 O 0.78882 0.63576 0.05275 1.00000
O5 O 0.29914 0.60246 0.54209 1.00000
O6 O 0.79914 0.10245 0.54209 1.00000
O7 O 0.35078 0.61084 0.88488 1.00000
O8 O 0.85076 0.11084 0.88488 1.00000
O9 O 0.62773 0.37369 0.09605 1.00000
O10 O 0.12773 0.87368 0.09605 1.00000
O11 O 0.71868 0.36637 0.45078 1.00000
O12 O 0.21868 0.86637 0.45078 1.00000
O13 O 0.83845 0.61474 0.69601 1.00000
O14 O 0.33845 0.11473 0.69600 1.00000
O15 O 0.15705 0.36993 0.61795 1.00000
O16 O 0.65706 0.86993 0.61795 1.00000
F1 F 0.84247 0.60719 0.38071 1.00000
F2 F 0.34247 0.10719 0.38071 1.00000
F3 F 0.15149 0.36857 0.30793 1.00000
F4 F 0.65149 0.86856 0.30793 1.00000
F5 F 0.68634 0.86721 0.93690 1.00000
F6 F 0.18633 0.36721 0.93690 1.00000
F7 F 0.83678 0.11441 0.18887 1.00000
F8 F 0.33678 0.61441 0.18887 1.00000
