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V2CrPb2O9

Alexandria ALEX

Alex-ID: agm010756341 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
V2CrPb2O9
Alex-ID
agm010756341
Elements
4
Sites
28
Space group
P-1 (#2)
Crystal system
triclinic
Volume
418.10
ų
Cell a
5.9063
Å
Cell b
8.5583
Å
Cell c
9.0484
Å
α angle
66.24
°
β angle
87.72
°
γ angle
87.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2CrPb2O9
V
4.00 · 14.3%
Cr
2.00 · 7.1%
Pb
4.00 · 14.3%
O
18.00 · 64.3%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
-2.1003
eV/atom
Corrected total energy
-218.6110
eV
Raw total energy
-195.2157
eV

Electronic Structure

Indirect band gap
0.5698
eV
Direct band gap
0.5832
eV
DOS at Fermi level
-0.3322
Total magnetisation
3.9908
μB

Additional Information

Prototype ID

AB2C2D9_4_spg11

Decomposition

V4Cr2O13 CrPbO4 V2Pb2O7 Cr2O3

Computed at

2024-08-04 15:36:58.873147

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: agm010756341).

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 agm010756341
data_agm010756341
_cell_length_a     5.90631
_cell_length_b     8.55827
_cell_length_c     9.04842
_cell_angle_alpha  66.24342
_cell_angle_beta   87.71689
_cell_angle_gamma  87.50081
_cell_volume       418.09947
_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 0.74374 0.01695 0.31187 1.00000
  V2 V 0.25626 0.98305 0.68813 1.00000
  V3 V 0.75216 0.59533 0.19273 1.00000
  V4 V 0.24784 0.40467 0.80727 1.00000
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.78695 0.29698 0.59544 1.00000
  Pb2 Pb 0.21305 0.70302 0.40456 1.00000
  Pb3 Pb 0.70324 0.68131 0.74244 1.00000
  Pb4 Pb 0.29676 0.31869 0.25756 1.00000
  O1 O 0.74364 0.51779 0.05044 1.00000
  O2 O 0.25636 0.48221 0.94956 1.00000
  O3 O 0.79730 0.80833 0.44977 1.00000
  O4 O 0.20270 0.19167 0.55023 1.00000
  O5 O 0.50011 0.94935 0.80867 1.00000
  O6 O 0.98105 0.07504 0.17845 1.00000
  O7 O 0.49989 0.05065 0.19133 1.00000
  O8 O 0.01895 0.92496 0.82155 1.00000
  O9 O 0.69938 0.15280 0.40603 1.00000
  O10 O 0.30062 0.84720 0.59397 1.00000
  O11 O 0.74832 0.14242 0.90481 1.00000
  O12 O 0.25168 0.85758 0.09519 1.00000
  O13 O 0.75451 0.82896 0.10193 1.00000
  O14 O 0.24549 0.17104 0.89807 1.00000
  O15 O 0.51469 0.52119 0.32053 1.00000
  O16 O 0.00866 0.48958 0.68701 1.00000
  O17 O 0.48531 0.47881 0.67947 1.00000
  O18 O 0.99134 0.51042 0.31299 1.00000
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