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Zr5Pb

Alexandria ALEX

Alex-ID: agm005459990 · Space group: Cm (#8)

Basic Information

Formula
Zr5Pb
Alex-ID
agm005459990
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
141.23
ų
Cell a
6.1007
Å
Cell b
6.1007
Å
Cell c
7.7479
Å
α angle
75.28
°
β angle
75.28
°
γ angle
30.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5Pb
Zr
5.00 · 83.3%
Pb
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0713
eV/atom
Formation energy
-0.0432
eV/atom
Corrected total energy
-46.7082
eV
Raw total energy
-46.7082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0329
eV
DOS at Fermi level
6.3763
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5_240_spg8

Decomposition

Zr2Pb Zr

Computed at

2023-03-22 03:38:38.369036

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: agm005459990).

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 agm005459990
data_agm005459990
_cell_length_a     6.10071
_cell_length_b     6.10071
_cell_length_c     7.74793
_cell_angle_alpha  75.27682
_cell_angle_beta   75.27682
_cell_angle_gamma  30.50903
_cell_volume       141.22569
_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 0.67075 0.67075 0.67516 1.00000
  Zr2 Zr 0.33173 0.33173 0.33910 1.00000
  Zr3 Zr 0.39715 0.39715 0.70662 1.00000
  Zr4 Zr 0.06362 0.06362 0.38771 1.00000
  Zr5 Zr 0.71378 0.71378 0.05222 1.00000
  Pb1 Pb 0.98963 0.98963 0.00585 1.00000
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