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Zr5Pb

Alexandria ALEX

Alex-ID: agm003200671 · Space group: Cmmm (#65)

Basic Information

Formula
Zr5Pb
Alex-ID
agm003200671
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
139.26
ų
Cell a
7.4799
Å
Cell b
7.4799
Å
Cell c
4.3982
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.53
°

Composition

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

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-0.1044
eV/atom
Corrected total energy
-47.0753
eV
Raw total energy
-47.0753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.3028
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_8_spg65

Decomposition

Zr2Pb Zr

Computed at

2021-12-03 06:04:36.114387

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: agm003200671).

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 agm003200671
data_agm003200671
_cell_length_a     7.47990
_cell_length_b     7.47990
_cell_length_c     4.39820
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.53348
_cell_volume       139.25976
_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
  Pb1 Pb 0.97221 0.02779 0.00000 1.00000
  Zr1 Zr 0.80377 0.19623 0.50000 1.00000
  Zr2 Zr 0.64169 0.35831 0.00000 1.00000
  Zr3 Zr 0.47223 0.52777 0.50000 1.00000
  Zr4 Zr 0.30276 0.69724 0.00000 1.00000
  Zr5 Zr 0.14068 0.85932 0.50000 1.00000
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