Navigation

HEAS Data Platform · Materials Science Database

VPb4F10

Alexandria ALEX

Alex-ID: agm005996056 · Space group: R-3m (#166)

Basic Information

Formula
VPb4F10
Alex-ID
agm005996056
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
250.90
ų
Cell a
4.1593
Å
Cell b
4.1593
Å
Cell c
16.9184
Å
α angle
82.94
°
β angle
82.94
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VPb4F10
V
1.00 · 6.7%
Pb
4.00 · 26.7%
F
10.00 · 66.7%

Energy & Stability

Energy above hull
0.1032
eV/atom
Formation energy
-2.6537
eV/atom
Corrected total energy
-77.9636
eV
Raw total energy
-76.2816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3871
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB4C10_8_spg166

Decomposition

PbF2 VF2

Computed at

2023-08-08 04:04:19.638270

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: agm005996056).

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
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005996056
data_agm005996056
_cell_length_a     4.15927
_cell_length_b     4.15927
_cell_length_c     16.91840
_cell_angle_alpha  82.93926
_cell_angle_beta   82.93926
_cell_angle_gamma  59.99999
_cell_volume       250.90256
_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 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.39403 0.39403 0.81792 1.00000
  Pb2 Pb 0.79827 0.79827 0.60519 1.00000
  Pb3 Pb 0.20173 0.20173 0.39481 1.00000
  Pb4 Pb 0.60597 0.60597 0.18208 1.00000
  F1 F 0.95797 0.95797 0.12609 1.00000
  F2 F 0.14993 0.14993 0.55020 1.00000
  F3 F 0.55275 0.55275 0.34174 1.00000
  F4 F 0.34426 0.34426 0.96721 1.00000
  F5 F 0.74496 0.74496 0.76513 1.00000
  F6 F 0.65574 0.65574 0.03279 1.00000
  F7 F 0.85007 0.85007 0.44980 1.00000
  F8 F 0.25504 0.25504 0.23487 1.00000
  F9 F 0.04203 0.04203 0.87391 1.00000
  F10 F 0.44725 0.44725 0.65826 1.00000
Get direct link