Navigation

HEAS Data Platform · Materials Science Database

Zr2NbCo(PbO3)4

Alexandria ALEX

Alex-ID: agm010227430 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Zr2NbCo(PbO3)4
Alex-ID
agm010227430
Elements
5
Sites
20
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
292.84
ų
Cell a
4.2084
Å
Cell b
4.2084
Å
Cell c
16.5377
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2NbCo(PbO3)4
Zr
2.00 · 10.0%
Nb
1.00 · 5.0%
Co
1.00 · 5.0%
Pb
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0531
eV/atom
Formation energy
-2.4133
eV/atom
Corrected total energy
-156.8874
eV
Raw total energy
-146.5859
eV

Electronic Structure

Indirect band gap
0.9005
eV
Direct band gap
1.1973
eV
DOS at Fermi level
-0.0123
Total magnetisation
4.0295
μB

Additional Information

Prototype ID

ABC2D4E12_15_spg8

Decomposition

Nb10Pb14O39 Pb3O4 Co3O4 ZrO2 PbO

Computed at

2024-05-04 16:27:38.125427

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: agm010227430).

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 agm010227430
data_agm010227430
_cell_length_a     4.20835
_cell_length_b     4.20835
_cell_length_c     16.53767
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.97529
_cell_volume       292.84338
_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
  Zr1 Zr 0.50445 0.49555 0.25370 1.00000
  Zr2 Zr 0.50445 0.49555 0.74630 1.00000
  Nb1 Nb 0.48260 0.51740 0.00000 1.00000
  Co1 Co 0.48682 0.51318 0.50000 1.00000
  Pb1 Pb 0.94155 0.05845 0.39131 1.00000
  Pb2 Pb 0.94155 0.05845 0.60869 1.00000
  Pb3 Pb 0.95632 0.04368 0.86490 1.00000
  Pb4 Pb 0.95632 0.04368 0.13510 1.00000
  O1 O 0.02099 0.45645 0.24010 1.00000
  O2 O 0.05307 0.41653 0.50000 1.00000
  O3 O 0.02099 0.45645 0.75990 1.00000
  O4 O 0.03656 0.46662 0.00000 1.00000
  O5 O 0.55259 0.44741 0.11752 1.00000
  O6 O 0.54459 0.45541 0.37712 1.00000
  O7 O 0.54459 0.45541 0.62288 1.00000
  O8 O 0.55259 0.44741 0.88248 1.00000
  O9 O 0.54355 0.97901 0.24010 1.00000
  O10 O 0.58347 0.94693 0.50000 1.00000
  O11 O 0.54355 0.97901 0.75990 1.00000
  O12 O 0.53338 0.96344 0.00000 1.00000
Get direct link