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NdZnPb

Alexandria ALEX

Alex-ID: agm005682371 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
NdZnPb
Alex-ID
agm005682371
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
155.59
ų
Cell a
4.6900
Å
Cell b
6.2629
Å
Cell c
6.2629
Å
α angle
90.85
°
β angle
68.02
°
γ angle
68.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdZnPb
Nd
2.00 · 33.3%
Zn
2.00 · 33.3%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0906
eV/atom
Formation energy
-0.3766
eV/atom
Corrected total energy
-21.7777
eV
Raw total energy
-21.7777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0389
eV
DOS at Fermi level
3.2372
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_33_spg12

Decomposition

NdZnPb

Computed at

2023-06-18 14:50:54.294670

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: agm005682371).

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 agm005682371
data_agm005682371
_cell_length_a     4.69004
_cell_length_b     6.26290
_cell_length_c     6.26290
_cell_angle_alpha  90.85487
_cell_angle_beta   68.01725
_cell_angle_gamma  68.01724
_cell_volume       155.59214
_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 0.23191 0.81966 0.81966 1.00000
  Nd2 Nd 0.72841 0.32405 0.32405 1.00000
  Zn1 Zn 0.47719 0.93055 0.21902 1.00000
  Zn2 Zn 0.47719 0.21902 0.93055 1.00000
  Pb1 Pb 0.98092 0.38733 0.75476 1.00000
  Pb2 Pb 0.98092 0.75476 0.38733 1.00000
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