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Zr2Pb

Alexandria ALEX

Alex-ID: agm005434091 · Space group: C2/m (#12)

Basic Information

Formula
Zr2Pb
Alex-ID
agm005434091
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.11
ų
Cell a
6.4873
Å
Cell b
6.4873
Å
Cell c
7.6221
Å
α angle
73.07
°
β angle
73.07
°
γ angle
28.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Pb
Zr
4.00 · 66.7%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1534
eV/atom
Formation energy
-0.0756
eV/atom
Corrected total energy
-42.0626
eV
Raw total energy
-42.0626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
4.5362
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Zr2Pb

Computed at

2023-03-22 03:23:10.843355

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: agm005434091).

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 agm005434091
data_agm005434091
_cell_length_a     6.48732
_cell_length_b     6.48732
_cell_length_c     7.62212
_cell_angle_alpha  73.06726
_cell_angle_beta   73.06726
_cell_angle_gamma  28.73996
_cell_volume       147.10595
_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 0.03862 0.03862 0.67249 1.00000
  Zr2 Zr 0.69956 0.69956 0.35815 1.00000
  Zr3 Zr 0.96138 0.96138 0.32751 1.00000
  Zr4 Zr 0.30044 0.30044 0.64185 1.00000
  Pb1 Pb 0.36978 0.36978 0.01546 1.00000
  Pb2 Pb 0.63022 0.63022 0.98454 1.00000
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