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VPbF4

Alexandria ALEX

Alex-ID: agm005777064 · Space group: C2/c (#15)

Basic Information

Formula
VPbF4
Alex-ID
agm005777064
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
190.06
ų
Cell a
6.0505
Å
Cell b
5.4764
Å
Cell c
7.2658
Å
α angle
116.06
°
β angle
118.22
°
γ angle
81.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VPbF4
V
2.00 · 16.7%
Pb
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0402
eV/atom
Formation energy
-2.8002
eV/atom
Corrected total energy
-70.6210
eV
Raw total energy
-67.2570
eV

Electronic Structure

Indirect band gap
1.5958
eV
Direct band gap
1.6502
eV
DOS at Fermi level
-0.0001
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC4_1356_spg15

Decomposition

PbF2 VF2

Computed at

2023-07-28 08:05:30.187316

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: agm005777064).

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 agm005777064
data_agm005777064
_cell_length_a     6.05050
_cell_length_b     5.47640
_cell_length_c     7.26582
_cell_angle_alpha  116.05993
_cell_angle_beta   118.22220
_cell_angle_gamma  81.37375
_cell_volume       190.05780
_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 0.41979 0.16979 0.83959 1.00000
  V2 V 0.58021 0.83021 0.16041 1.00000
  Pb1 Pb 0.14371 0.39371 0.28742 1.00000
  Pb2 Pb 0.85629 0.60629 0.71258 1.00000
  F1 F 0.24862 0.94592 0.92366 1.00000
  F2 F 0.67504 0.47774 0.92366 1.00000
  F3 F 0.86048 0.71214 0.41712 1.00000
  F4 F 0.13952 0.28786 0.58288 1.00000
  F5 F 0.44335 0.79502 0.58288 1.00000
  F6 F 0.32496 0.52226 0.07634 1.00000
  F7 F 0.55665 0.20498 0.41712 1.00000
  F8 F 0.75138 0.05408 0.07634 1.00000
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