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V2CoPb2O9

Alexandria ALEX

Alex-ID: agm010754693 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
V2CoPb2O9
Alex-ID
agm010754693
Elements
4
Sites
28
Space group
P-1 (#2)
Crystal system
triclinic
Volume
409.82
ų
Cell a
5.8502
Å
Cell b
8.4902
Å
Cell c
9.0096
Å
α angle
66.47
°
β angle
88.94
°
γ angle
87.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2CoPb2O9
V
4.00 · 14.3%
Co
2.00 · 7.1%
Pb
4.00 · 14.3%
O
18.00 · 64.3%

Energy & Stability

Energy above hull
0.0579
eV/atom
Formation energy
-1.8941
eV/atom
Corrected total energy
-207.8377
eV
Raw total energy
-184.7205
eV

Electronic Structure

Indirect band gap
0.6788
eV
Direct band gap
0.7582
eV
DOS at Fermi level
-0.3200
Total magnetisation
2.0085
μB

Additional Information

Prototype ID

AB2C2D9_4_spg11

Decomposition

Co3O4 CoO8 V2Pb2O7

Computed at

2024-08-04 15:39:08.690075

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: agm010754693).

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 agm010754693
data_agm010754693
_cell_length_a     5.85022
_cell_length_b     8.49015
_cell_length_c     9.00962
_cell_angle_alpha  66.47198
_cell_angle_beta   88.94125
_cell_angle_gamma  87.23562
_cell_volume       409.82025
_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 0.74597 0.01380 0.30577 1.00000
  V2 V 0.25403 0.98620 0.69423 1.00000
  V3 V 0.74147 0.59655 0.19081 1.00000
  V4 V 0.25853 0.40345 0.80919 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.78795 0.29391 0.59678 1.00000
  Pb2 Pb 0.21205 0.70609 0.40322 1.00000
  Pb3 Pb 0.71955 0.68741 0.74138 1.00000
  Pb4 Pb 0.28045 0.31259 0.25862 1.00000
  O1 O 0.74288 0.52132 0.04501 1.00000
  O2 O 0.25712 0.47868 0.95499 1.00000
  O3 O 0.79303 0.80264 0.44542 1.00000
  O4 O 0.20697 0.19736 0.55458 1.00000
  O5 O 0.50496 0.94498 0.81644 1.00000
  O6 O 0.99228 0.06636 0.18231 1.00000
  O7 O 0.49504 0.05502 0.18356 1.00000
  O8 O 0.00772 0.93364 0.81769 1.00000
  O9 O 0.70524 0.14855 0.40288 1.00000
  O10 O 0.29476 0.85145 0.59712 1.00000
  O11 O 0.74458 0.13768 0.91250 1.00000
  O12 O 0.25542 0.86232 0.08750 1.00000
  O13 O 0.74136 0.83101 0.10493 1.00000
  O14 O 0.25864 0.16899 0.89507 1.00000
  O15 O 0.50473 0.51759 0.31571 1.00000
  O16 O 0.01419 0.48720 0.68651 1.00000
  O17 O 0.49527 0.48241 0.68429 1.00000
  O18 O 0.98581 0.51280 0.31349 1.00000
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