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HEAS Data Platform · Materials Science Database

VCoPb2O5

Alexandria ALEX

Alex-ID: agm005151083 · Space group: Cmc2_1 (#36)

Basic Information

Formula
VCoPb2O5
Alex-ID
agm005151083
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
258.75
ų
Cell a
3.2387
Å
Cell b
7.1098
Å
Cell c
11.5402
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCoPb2O5
V
2.00 · 11.1%
Co
2.00 · 11.1%
Pb
4.00 · 22.2%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1343
eV/atom
Formation energy
-1.6683
eV/atom
Corrected total energy
-126.9293
eV
Raw total energy
-112.7944
eV

Electronic Structure

Indirect band gap
0.9654
eV
Direct band gap
1.1996
eV
DOS at Fermi level
-0.0123
Total magnetisation
8.0199
μB

Additional Information

Prototype ID

ABC2D5_210_spg36

Decomposition

V2Pb3O8 CoO Co PbO

Computed at

2023-01-26 01:32:04.771335

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: agm005151083).

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 agm005151083
data_agm005151083
_cell_length_a     3.23869
_cell_length_b     7.10979
_cell_length_c     11.54023
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.16539
_cell_volume       258.74583
_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 0.78360 0.56720 0.53089 1.00000
  V2 V 0.21640 0.43280 0.03089 1.00000
  Co1 Co 0.54820 0.09640 0.93709 1.00000
  Co2 Co 0.45180 0.90360 0.43709 1.00000
  Pb1 Pb 0.84184 0.68368 0.80671 1.00000
  Pb2 Pb 0.07129 0.14258 0.66469 1.00000
  Pb3 Pb 0.15816 0.31632 0.30671 1.00000
  Pb4 Pb 0.92871 0.85742 0.16469 1.00000
  O1 O 0.34170 0.68341 0.99750 1.00000
  O2 O 0.69149 0.38298 0.92237 1.00000
  O3 O 0.48740 0.97481 0.78502 1.00000
  O4 O 0.28197 0.56393 0.64292 1.00000
  O5 O 0.94118 0.88237 0.53677 1.00000
  O6 O 0.65830 0.31659 0.49750 1.00000
  O7 O 0.30851 0.61702 0.42237 1.00000
  O8 O 0.51260 0.02519 0.28502 1.00000
  O9 O 0.71803 0.43607 0.14292 1.00000
  O10 O 0.05882 0.11763 0.03677 1.00000
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