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NdZn3AgPd

Alexandria ALEX

Alex-ID: agm005045280 · Space group: Cmcm (#63)

Basic Information

Formula
NdZn3AgPd
Alex-ID
agm005045280
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
254.47
ų
Cell a
5.5855
Å
Cell b
8.0136
Å
Cell c
6.9554
Å
α angle
125.17
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdZn3AgPd
Nd
2.00 · 16.7%
Zn
6.00 · 50.0%
Ag
2.00 · 16.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2584
eV/atom
Formation energy
-0.1800
eV/atom
Corrected total energy
-35.4628
eV
Raw total energy
-35.4628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0456
eV
DOS at Fermi level
5.4427
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_384_spg63

Decomposition

NdZn3Ag2 NdZn3Pd2

Computed at

2022-07-07 20:09:15.531294

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: agm005045280).

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 agm005045280
data_agm005045280
_cell_length_a     5.58546
_cell_length_b     8.01363
_cell_length_c     6.95537
_cell_angle_alpha  125.17497
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       254.47246
_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 0.75000 0.30111 0.60222 1.00000
  Nd2 Nd 0.25000 0.69889 0.39778 1.00000
  Zn1 Zn 0.25000 0.16638 0.33275 1.00000
  Zn2 Zn 0.00000 0.25188 1.00000 1.00000
  Zn3 Zn 0.50000 0.74812 0.00000 1.00000
  Zn4 Zn 0.50000 0.25188 1.00000 1.00000
  Zn5 Zn 0.00000 0.74812 0.00000 1.00000
  Zn6 Zn 0.75000 0.83362 0.66725 1.00000
  Ag1 Ag 0.25000 0.40466 0.80931 1.00000
  Ag2 Ag 0.75000 0.59534 0.19069 1.00000
  Pd1 Pd 0.25000 0.94030 0.88060 1.00000
  Pd2 Pd 0.75000 0.05970 0.11940 1.00000
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