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CoAsPbO6

Alexandria ALEX

Alex-ID: agm063801593 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula
CoAsPbO6
Alex-ID
agm063801593
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
199.36
ų
Cell a
4.9527
Å
Cell b
4.9527
Å
Cell c
9.3848
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoAsPbO6
Co
2.00 · 11.1%
As
2.00 · 11.1%
Pb
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-1.4757
eV/atom
Corrected total energy
-117.0235
eV
Raw total energy
-104.8480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1421
eV
DOS at Fermi level
5.3194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_32_spg182

Decomposition

As2PbO6 PbO2 Co3O4 CoO8

Computed at

2025-03-06 13:17:09

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: agm063801593).

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 agm063801593
data_agm063801593
_cell_length_a     4.95274
_cell_length_b     4.95274
_cell_length_c     9.38483
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       199.36472
_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
  Co1 Co 0.33333 0.66667 0.25000 1.00000
  Co2 Co 0.66667 0.33333 0.75000 1.00000
  As1 As 0.66667 0.33333 0.25000 1.00000
  As2 As 0.33333 0.66667 0.75000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.00000 0.00000 0.50000 1.00000
  O1 O 0.63006 0.62502 0.13884 1.00000
  O2 O 0.99496 0.36994 0.13884 1.00000
  O3 O 0.36994 0.99496 0.63884 1.00000
  O4 O 0.00504 0.63006 0.86116 1.00000
  O5 O 0.37498 0.36994 0.36116 1.00000
  O6 O 0.99496 0.62502 0.36116 1.00000
  O7 O 0.62502 0.99496 0.86116 1.00000
  O8 O 0.63006 0.00504 0.36116 1.00000
  O9 O 0.00504 0.37498 0.63884 1.00000
  O10 O 0.37498 0.00504 0.13884 1.00000
  O11 O 0.62502 0.63006 0.63884 1.00000
  O12 O 0.36994 0.37498 0.86116 1.00000
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