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ZnPb

Alexandria ALEX

Alex-ID: agm005490800 · Space group: Pnma (#62)

Basic Information

Formula
ZnPb
Alex-ID
agm005490800
Elements
2
Sites
8
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
193.69
ų
Cell a
4.3272
Å
Cell b
5.8994
Å
Cell c
7.5874
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnPb
Zn
4.00 · 50.0%
Pb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1021
eV/atom
Formation energy
0.1021
eV/atom
Corrected total energy
-19.1295
eV
Raw total energy
-19.1295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
2.1129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_48_spg62

Decomposition

Pb Zn

Computed at

2023-03-19 05:13:48.449956

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: agm005490800).

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 agm005490800
data_agm005490800
_cell_length_a     4.32718
_cell_length_b     5.89937
_cell_length_c     7.58744
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       193.68925
_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
  Zn1 Zn 0.75000 0.37917 0.03789 1.00000
  Zn2 Zn 0.25000 0.87917 0.46211 1.00000
  Zn3 Zn 0.75000 0.12083 0.53789 1.00000
  Zn4 Zn 0.25000 0.62083 0.96211 1.00000
  Pb1 Pb 0.75000 0.88910 0.16768 1.00000
  Pb2 Pb 0.25000 0.38910 0.33232 1.00000
  Pb3 Pb 0.75000 0.61090 0.66768 1.00000
  Pb4 Pb 0.25000 0.11090 0.83232 1.00000
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