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Zr6Pb2O

Alexandria ALEX

Alex-ID: agm005776859 · Space group: P4/mnc (#128)

Basic Information

Formula
Zr6Pb2O
Alex-ID
agm005776859
Elements
3
Sites
18
Space group
P4/mnc (#128)
Crystal system
tetragonal
Volume
375.43
ų
Cell a
6.2201
Å
Cell b
6.2200
Å
Cell c
9.7037
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6Pb2O
Zr
12.00 · 66.7%
Pb
4.00 · 22.2%
O
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0895
eV/atom
Formation energy
-0.7422
eV/atom
Corrected total energy
-140.6870
eV
Raw total energy
-139.2825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0764
eV
DOS at Fermi level
9.1550
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_186_spg128

Decomposition

Zr5O2 Zr3O Zr5Pb3

Computed at

2023-07-09 04:07:17.643234

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: agm005776859).

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 agm005776859
data_agm005776859
_cell_length_a     6.22014
_cell_length_b     6.22001
_cell_length_c     9.70371
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00163
_cell_angle_gamma  90.00000
_cell_volume       375.43011
_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 0.00007 0.00005 0.24910 1.00000
  Zr2 Zr 0.71738 0.76951 0.50002 1.00000
  Zr3 Zr 0.73044 0.78262 0.00002 1.00000
  Zr4 Zr 0.76956 0.28262 0.49998 1.00000
  Zr5 Zr 0.78262 0.26951 0.99998 1.00000
  Zr6 Zr 0.49993 0.50005 0.25090 1.00000
  Zr7 Zr 0.99993 0.99995 0.75090 1.00000
  Zr8 Zr 0.28262 0.23049 0.49998 1.00000
  Zr9 Zr 0.26956 0.21738 0.99998 1.00000
  Zr10 Zr 0.23044 0.71738 0.50002 1.00000
  Zr11 Zr 0.21738 0.73049 0.00002 1.00000
  Zr12 Zr 0.50007 0.49995 0.74910 1.00000
  Pb1 Pb 0.00007 0.49992 0.75003 1.00000
  Pb2 Pb 0.49993 0.99992 0.74997 1.00000
  Pb3 Pb 0.50007 0.00008 0.25003 1.00000
  Pb4 Pb 0.99993 0.50008 0.24997 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.00000 0.00000 0.50000 1.00000
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