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Nd3Zn3Pd2

Alexandria ALEX

Alex-ID: agm008985646 · Space group: Cmcm (#63)

Basic Information

Formula
Nd3Zn3Pd2
Alex-ID
agm008985646
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
357.31
ų
Cell a
5.6776
Å
Cell b
5.6776
Å
Cell c
15.0936
Å
α angle
90.00
°
β angle
90.00
°
γ angle
132.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Zn3Pd2
Nd
6.00 · 37.5%
Zn
6.00 · 37.5%
Pd
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
-0.5739
eV/atom
Corrected total energy
-66.2581
eV
Raw total energy
-66.2581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9177
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1484_spg63

Decomposition

NdZnPd NdZn2 NdPd

Computed at

2024-05-06 02:18:27.411736

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: agm008985646).

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 agm008985646
data_agm008985646
_cell_length_a     5.67760
_cell_length_b     5.67760
_cell_length_c     15.09363
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  132.74416
_cell_volume       357.31437
_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 0.08914 0.91086 0.89605 1.00000
  Nd2 Nd 0.91086 0.08914 0.39605 1.00000
  Nd3 Nd 0.08914 0.91086 0.60395 1.00000
  Nd4 Nd 0.91086 0.08914 0.10395 1.00000
  Nd5 Nd 0.36700 0.63300 0.75000 1.00000
  Nd6 Nd 0.63300 0.36700 0.25000 1.00000
  Zn1 Zn 0.38267 0.61733 0.96147 1.00000
  Zn2 Zn 0.61733 0.38267 0.46147 1.00000
  Zn3 Zn 0.38267 0.61733 0.53853 1.00000
  Zn4 Zn 0.61733 0.38267 0.03853 1.00000
  Zn5 Zn 0.65924 0.34076 0.75000 1.00000
  Zn6 Zn 0.34076 0.65924 0.25000 1.00000
  Pd1 Pd 0.20131 0.79869 0.39662 1.00000
  Pd2 Pd 0.79869 0.20131 0.89662 1.00000
  Pd3 Pd 0.20131 0.79869 0.10338 1.00000
  Pd4 Pd 0.79869 0.20131 0.60338 1.00000
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