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Zr10ZnBi4Pb

Alexandria ALEX

Alex-ID: agm021897271 · Space group: I422 (#97)

Alexandria Database API

Basic Information

Formula
Zr10ZnBi4Pb
Alex-ID
agm021897271
Elements
4
Sites
16
Space group
I422 (#97)
Crystal system
tetragonal
Volume
369.00
ų
Cell a
8.5465
Å
Cell b
8.5465
Å
Cell c
8.5465
Å
α angle
96.34
°
β angle
96.34
°
γ angle
141.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr10ZnBi4Pb
Zr
10.00 · 62.5%
Zn
1.00 · 6.3%
Bi
4.00 · 25.0%
Pb
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3553
eV/atom
Corrected total energy
-111.6762
eV
Raw total energy
-111.6762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0137
eV
DOS at Fermi level
9.2920
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D10_21_spg97

Decomposition

Zr10ZnBi4Pb

Computed at

2025-03-24 13:53:38

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: agm021897271).

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 agm021897271
data_agm021897271
_cell_length_a     8.54646
_cell_length_b     8.54646
_cell_length_c     8.54646
_cell_angle_alpha  96.33691
_cell_angle_beta   96.33691
_cell_angle_gamma  141.19203
_cell_volume       369.00394
_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 0.66537 0.95804 0.14333 1.00000
  Zr2 Zr 0.81471 0.52204 0.85667 1.00000
  Zr3 Zr 0.18529 0.04196 0.70734 1.00000
  Zr4 Zr 0.33463 0.47796 0.29266 1.00000
  Zr5 Zr 0.95804 0.81471 0.29266 1.00000
  Zr6 Zr 0.52204 0.66537 0.70734 1.00000
  Zr7 Zr 0.04196 0.33463 0.85667 1.00000
  Zr8 Zr 0.47796 0.18529 0.14333 1.00000
  Zr9 Zr 0.00000 0.50000 0.50000 1.00000
  Zr10 Zr 0.50000 0.00000 0.50000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.58467 0.41533 0.50000 1.00000
  Bi2 Bi 0.91533 0.08467 0.50000 1.00000
  Bi3 Bi 0.08467 0.58467 0.16933 1.00000
  Bi4 Bi 0.41533 0.91533 0.83067 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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