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ZrNiPb2

Alexandria ALEX

Alex-ID: agm002297359 · Space group: Cmcm (#63)

Basic Information

Formula
ZrNiPb2
Alex-ID
agm002297359
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
176.65
ų
Cell a
3.4453
Å
Cell b
6.2370
Å
Cell c
8.5550
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNiPb2
Pb
4.00 · 50.0%
Ni
2.00 · 25.0%
Zr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2969
eV/atom
Formation energy
0.0051
eV/atom
Corrected total energy
-43.4562
eV
Raw total energy
-43.4562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
4.3812
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_63_spg63

Decomposition

ZrNiPb Pb

Computed at

2019-01-01 05:17:34

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: agm002297359).

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 agm002297359
data_agm002297359
_cell_length_a     3.44533
_cell_length_b     6.23701
_cell_length_c     8.55504
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.07493
_cell_volume       176.64745
_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 0.36552 0.73108 0.94572 1.00000
  Pb2 Pb 0.36552 0.73108 0.55428 1.00000
  Pb3 Pb 0.63448 0.26892 0.05428 1.00000
  Pb4 Pb 0.63448 0.26892 0.44572 1.00000
  Ni1 Ni 0.71586 0.42898 0.75000 1.00000
  Ni2 Ni 0.28414 0.57102 0.25000 1.00000
  Zr1 Zr 0.04847 0.09565 0.75000 1.00000
  Zr2 Zr 0.95153 0.90435 0.25000 1.00000
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