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V2Fe2Pb(O4F)2

Alexandria ALEX

Alex-ID: agm005226887 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
V2Fe2Pb(O4F)2
Alex-ID
agm005226887
Elements
5
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
210.17
ų
Cell a
5.5995
Å
Cell b
5.5995
Å
Cell c
7.9773
Å
α angle
70.06
°
β angle
70.06
°
γ angle
67.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2Fe2Pb(O4F)2
V
2.00 · 13.3%
Fe
2.00 · 13.3%
Pb
1.00 · 6.7%
O
8.00 · 53.3%
F
2.00 · 13.3%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-2.2444
eV/atom
Corrected total energy
-115.0441
eV
Raw total energy
-100.5958
eV

Electronic Structure

Indirect band gap
1.9061
eV
Direct band gap
1.9144
eV
DOS at Fermi level
0.0000
Total magnetisation
9.9765
μB

Additional Information

Prototype ID

AB2C2D2E8_16_spg12

Decomposition

V4Fe2O13 PbF2 Fe2O3

Computed at

2023-05-07 00:06:02.397807

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: agm005226887).

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 agm005226887
data_agm005226887
_cell_length_a     5.59947
_cell_length_b     5.59947
_cell_length_c     7.97730
_cell_angle_alpha  70.05530
_cell_angle_beta   70.05530
_cell_angle_gamma  67.05585
_cell_volume       210.16579
_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 0.43237 0.43237 0.75904 1.00000
  V2 V 0.56763 0.56763 0.24096 1.00000
  Fe1 Fe 0.50000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.33066 0.33066 0.60508 1.00000
  O2 O 0.66934 0.66934 0.39492 1.00000
  O3 O 0.71041 0.71041 0.03035 1.00000
  O4 O 0.28959 0.28959 0.96965 1.00000
  O5 O 0.31911 0.78151 0.73211 1.00000
  O6 O 0.68089 0.21849 0.26789 1.00000
  O7 O 0.21849 0.68089 0.26789 1.00000
  O8 O 0.78151 0.31911 0.73211 1.00000
  F1 F 0.16609 0.16609 0.41133 1.00000
  F2 F 0.83391 0.83391 0.58867 1.00000
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