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NdZr(NiPb)2

Alexandria ALEX

Alex-ID: agm012679871 · Space group: R3m (#160)

Basic Information

Formula
NdZr(NiPb)2
Alex-ID
agm012679871
Elements
4
Sites
6
Space group
R3m (#160)
Crystal system
trigonal
Volume
135.03
ų
Cell a
8.0617
Å
Cell b
8.0617
Å
Cell c
8.0617
Å
α angle
32.57
°
β angle
32.57
°
γ angle
32.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdZr(NiPb)2
Nd
1.00 · 16.7%
Zr
1.00 · 16.7%
Ni
2.00 · 33.3%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0915
eV/atom
Formation energy
-0.3674
eV/atom
Corrected total energy
-34.5095
eV
Raw total energy
-34.5095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2691
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_472_spg160

Decomposition

NdPb2 ZrNiPb ZrNi3 NdPb

Computed at

2025-04-13 23:40:02

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: agm012679871).

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 agm012679871
data_agm012679871
_cell_length_a     8.06166
_cell_length_b     8.06166
_cell_length_c     8.06166
_cell_angle_alpha  32.57063
_cell_angle_beta   32.57063
_cell_angle_gamma  32.57063
_cell_volume       135.03091
_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
  Nd1 Nd 0.00304 0.00304 0.00304 1.00000
  Zr1 Zr 0.49984 0.49984 0.49984 1.00000
  Ni1 Ni 0.13059 0.13059 0.13059 1.00000
  Ni2 Ni 0.61756 0.61756 0.61756 1.00000
  Pb1 Pb 0.75690 0.75690 0.75690 1.00000
  Pb2 Pb 0.24614 0.24614 0.24614 1.00000
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