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Zr8PPb6

Alexandria ALEX

Alex-ID: agm072884622 · Space group: R-3 (#148)

Basic Information

Formula
Zr8PPb6
Alex-ID
agm072884622
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
358.13
ų
Cell a
7.4154
Å
Cell b
7.4154
Å
Cell c
7.4154
Å
α angle
71.95
°
β angle
71.95
°
γ angle
71.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr8PPb6
Zr
8.00 · 53.3%
P
1.00 · 6.7%
Pb
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1318
eV/atom
Formation energy
-0.3154
eV/atom
Corrected total energy
-100.7761
eV
Raw total energy
-100.7761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3871
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_179_spg148

Decomposition

Zr5Pb4 Zr5PPb3 Pb

Computed at

2024-10-07 04:02:42.424933

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: agm072884622).

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 agm072884622
data_agm072884622
_cell_length_a     7.41537
_cell_length_b     7.41537
_cell_length_c     7.41537
_cell_angle_alpha  71.94690
_cell_angle_beta   71.94690
_cell_angle_gamma  71.94690
_cell_volume       358.13031
_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 0.72835 0.72835 0.72835 1.00000
  Zr2 Zr 0.27165 0.27165 0.27165 1.00000
  Zr3 Zr 0.12814 0.66112 0.92788 1.00000
  Zr4 Zr 0.66112 0.92788 0.12814 1.00000
  Zr5 Zr 0.92788 0.12814 0.66112 1.00000
  Zr6 Zr 0.87186 0.33888 0.07212 1.00000
  Zr7 Zr 0.33888 0.07212 0.87186 1.00000
  Zr8 Zr 0.07212 0.87186 0.33888 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.85657 0.54875 0.36537 1.00000
  Pb2 Pb 0.54875 0.36537 0.85657 1.00000
  Pb3 Pb 0.36537 0.85657 0.54875 1.00000
  Pb4 Pb 0.14343 0.45125 0.63463 1.00000
  Pb5 Pb 0.45125 0.63463 0.14343 1.00000
  Pb6 Pb 0.63463 0.14343 0.45125 1.00000
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