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Nd3Zn9Pd2

Alexandria ALEX

Alex-ID: agm005605032 · Space group: Immm (#71)

Basic Information

Formula
Nd3Zn9Pd2
Alex-ID
agm005605032
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
263.79
ų
Cell a
4.3643
Å
Cell b
8.3528
Å
Cell c
8.3528
Å
α angle
65.72
°
β angle
74.86
°
γ angle
74.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Zn9Pd2
Nd
3.00 · 21.4%
Zn
9.00 · 64.3%
Pd
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-0.4457
eV/atom
Corrected total energy
-42.4462
eV
Raw total energy
-42.4462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6767
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_126_spg71

Decomposition

NdZn4 NdZn3Pd2 NdZnPd

Computed at

2023-06-15 06:37:51.133318

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: agm005605032).

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 agm005605032
data_agm005605032
_cell_length_a     4.36426
_cell_length_b     8.35280
_cell_length_c     8.35280
_cell_angle_alpha  65.71989
_cell_angle_beta   74.85603
_cell_angle_gamma  74.85603
_cell_volume       263.79295
_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 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.69417 0.30583 0.30583 1.00000
  Nd3 Nd 0.30583 0.69417 0.69417 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.66900 0.97364 0.68836 1.00000
  Zn3 Zn 0.33100 0.02636 0.31164 1.00000
  Zn4 Zn 0.66900 0.68836 0.97364 1.00000
  Zn5 Zn 0.33100 0.31164 0.02636 1.00000
  Zn6 Zn 0.87239 0.84462 0.41059 1.00000
  Zn7 Zn 0.12761 0.15538 0.58941 1.00000
  Zn8 Zn 0.87239 0.41059 0.84462 1.00000
  Zn9 Zn 0.12761 0.58941 0.15538 1.00000
  Pd1 Pd 0.50000 0.29405 0.70595 1.00000
  Pd2 Pd 0.50000 0.70595 0.29405 1.00000
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