VF5
Alexandria ALEXAlex-ID: agm005235161 · Space group: P2_1/c (#14)
Basic Information
Formula
VF5
Alex-ID
agm005235161
Elements
2
Sites
48
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
784.04
ų
Cell a
7.9541
Å
Cell b
9.2128
Å
Cell c
13.6938
Å
α angle
51.38
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
VF5
V
8.00 · 16.7%
F
40.00 · 83.3%
Energy & Stability
Energy above hull
0.0013
eV/atom
Formation energy
-2.8314
eV/atom
Corrected total energy
-265.6788
eV
Raw total energy
-252.2228
eV
Electronic Structure
Indirect band gap
3.0612
eV
Direct band gap
3.0612
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2359
μB
Additional Information
Prototype ID
AB5_1807_spg14
Decomposition
VF5
Computed at
2024-10-20 00:09:00
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: agm005235161).
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 agm005235161
data_agm005235161
_cell_length_a 7.95411
_cell_length_b 9.21282
_cell_length_c 13.69381
_cell_angle_alpha 51.38177
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 784.04000
_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
V1 V 0.20683 0.20340 0.81713 1.00000
V2 V 0.20224 0.78119 0.33551 1.00000
V3 V 0.70224 0.21881 0.16449 1.00000
V4 V 0.70683 0.79660 0.68287 1.00000
V5 V 0.29317 0.20340 0.31713 1.00000
V6 V 0.29776 0.78119 0.83551 1.00000
V7 V 0.79776 0.21881 0.66449 1.00000
V8 V 0.79317 0.79660 0.18287 1.00000
F1 F 0.22988 0.36920 0.65307 1.00000
F2 F 0.80637 0.42945 0.63865 1.00000
F3 F 0.40086 0.25090 0.85039 1.00000
F4 F 0.82803 0.00365 0.03000 1.00000
F5 F 0.00548 0.86767 0.22253 1.00000
F6 F 0.31851 0.90284 0.19501 1.00000
F7 F 0.08591 0.34498 0.83347 1.00000
F8 F 0.37751 0.72564 0.42957 1.00000
F9 F 0.05264 0.72416 0.44983 1.00000
F10 F 0.68858 0.96654 0.20830 1.00000
F11 F 0.58591 0.65502 0.66653 1.00000
F12 F 0.18858 0.03346 0.29170 1.00000
F13 F 0.55264 0.27584 0.05017 1.00000
F14 F 0.87751 0.27436 0.07043 1.00000
F15 F 0.90086 0.74910 0.64961 1.00000
F16 F 0.30637 0.57055 0.86135 1.00000
F17 F 0.72988 0.63080 0.84693 1.00000
F18 F 0.81851 0.09716 0.30499 1.00000
F19 F 0.50548 0.13233 0.27747 1.00000
F20 F 0.32803 0.99635 0.47000 1.00000
F21 F 0.67197 0.00365 0.53000 1.00000
F22 F 0.49452 0.86767 0.72253 1.00000
F23 F 0.18149 0.90284 0.69501 1.00000
F24 F 0.27012 0.36920 0.15307 1.00000
F25 F 0.69363 0.42945 0.13865 1.00000
F26 F 0.09914 0.25090 0.35039 1.00000
F27 F 0.12249 0.72564 0.92957 1.00000
F28 F 0.44736 0.72416 0.94983 1.00000
F29 F 0.81142 0.96654 0.70830 1.00000
F30 F 0.41409 0.34498 0.33347 1.00000
F31 F 0.31142 0.03346 0.79170 1.00000
F32 F 0.94736 0.27584 0.55017 1.00000
F33 F 0.62249 0.27436 0.57043 1.00000
F34 F 0.91409 0.65502 0.16653 1.00000
F35 F 0.68149 0.09716 0.80499 1.00000
F36 F 0.99452 0.13233 0.77747 1.00000
F37 F 0.17197 0.99635 0.97000 1.00000
F38 F 0.59914 0.74910 0.14961 1.00000
F39 F 0.19363 0.57055 0.36135 1.00000
F40 F 0.77012 0.63080 0.34693 1.00000
