Navigation

HEAS Data Platform · Materials Science Database

CoTe(PbO3)2

Alexandria ALEX

Alex-ID: agm005284475 · Space group: P2_1/c (#14)

Basic Information

Formula
CoTe(PbO3)2
Alex-ID
agm005284475
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
267.26
ų
Cell a
5.7297
Å
Cell b
5.7673
Å
Cell c
9.9214
Å
α angle
54.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoTe(PbO3)2
Co
2.00 · 10.0%
Te
2.00 · 10.0%
Pb
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0374
eV/atom
Formation energy
-1.4862
eV/atom
Corrected total energy
-124.5860
eV
Raw total energy
-112.4105
eV

Electronic Structure

Indirect band gap
1.7165
eV
Direct band gap
1.8199
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0160
μB

Additional Information

Prototype ID

ABC2D6_1462_spg128

Decomposition

TePb5O8 TePb2O5 TePbO3 Co3O4

Computed at

2023-05-08 12:06:42.512655

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: agm005284475).

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 agm005284475
data_agm005284475
_cell_length_a     5.72968
_cell_length_b     5.76734
_cell_length_c     9.92140
_cell_angle_alpha  54.60568
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       267.26055
_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 0.50000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.00000 0.50000 0.50000 1.00000
  Pb1 Pb 0.98617 0.25547 0.24946 1.00000
  Pb2 Pb 0.51383 0.25547 0.74946 1.00000
  Pb3 Pb 0.01383 0.74453 0.75054 1.00000
  Pb4 Pb 0.48617 0.74453 0.25054 1.00000
  O1 O 0.50676 0.20314 0.23917 1.00000
  O2 O 0.99324 0.20314 0.73917 1.00000
  O3 O 0.49324 0.79686 0.76083 1.00000
  O4 O 0.00676 0.79686 0.26083 1.00000
  O5 O 0.78243 0.72963 0.53072 1.00000
  O6 O 0.71757 0.72963 0.03072 1.00000
  O7 O 0.21757 0.27037 0.46928 1.00000
  O8 O 0.28243 0.27037 0.96928 1.00000
  O9 O 0.26323 0.68322 0.53117 1.00000
  O10 O 0.23677 0.68322 0.03117 1.00000
  O11 O 0.73677 0.31678 0.46883 1.00000
  O12 O 0.76323 0.31678 0.96883 1.00000
Get direct link