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Zr10(BiPb)3

Alexandria ALEX

Alex-ID: agm005671385 · Space group: P-62m (#189)

Basic Information

Formula
Zr10(BiPb)3
Alex-ID
agm005671385
Elements
3
Sites
16
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
384.07
ų
Cell a
5.8609
Å
Cell b
8.6988
Å
Cell c
8.6988
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr10(BiPb)3
Zr
10.00 · 62.5%
Bi
3.00 · 18.8%
Pb
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-0.2861
eV/atom
Corrected total energy
-112.8271
eV
Raw total energy
-112.8271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3930
Total magnetisation
0.0135
μB

Additional Information

Prototype ID

A3B3C10_0_spg189

Decomposition

Zr5Bi3 Zr5Pb3

Computed at

2023-06-19 15:32:50.452689

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: agm005671385).

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 agm005671385
data_agm005671385
_cell_length_a     5.86089
_cell_length_b     8.69876
_cell_length_c     8.69876
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       384.06868
_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 0.25434 0.66667 0.33333 1.00000
  Zr2 Zr 0.25434 0.33333 0.66667 1.00000
  Zr3 Zr 0.74566 0.33333 0.66667 1.00000
  Zr4 Zr 0.74566 0.66667 0.33333 1.00000
  Zr5 Zr 0.50000 0.00000 0.74176 1.00000
  Zr6 Zr 0.50000 0.74176 1.00000 1.00000
  Zr7 Zr 0.50000 0.25824 0.25824 1.00000
  Zr8 Zr 0.00000 0.00000 0.21983 1.00000
  Zr9 Zr 0.00000 0.21983 0.00000 1.00000
  Zr10 Zr 0.00000 0.78017 0.78017 1.00000
  Bi1 Bi 0.00000 0.00000 0.60016 1.00000
  Bi2 Bi 0.00000 0.60016 1.00000 1.00000
  Bi3 Bi 0.00000 0.39984 0.39984 1.00000
  Pb1 Pb 0.50000 0.00000 0.38270 1.00000
  Pb2 Pb 0.50000 0.38270 0.00000 1.00000
  Pb3 Pb 0.50000 0.61730 0.61730 1.00000
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