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NdSnPd3

Alexandria ALEX

Alex-ID: agm003712331 · Space group: Imma (#74)

Basic Information

Formula
NdSnPd3
Alex-ID
agm003712331
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
206.66
ų
Cell a
6.7173
Å
Cell b
6.7173
Å
Cell c
6.7173
Å
α angle
106.65
°
β angle
130.80
°
γ angle
93.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSnPd3
Nd
2.00 · 20.0%
Sn
2.00 · 20.0%
Pd
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1284
eV/atom
Formation energy
-0.6475
eV/atom
Corrected total energy
-55.1821
eV
Raw total energy
-55.1821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0565
eV
DOS at Fermi level
5.2274
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4968_spg74

Decomposition

Nd3Sn4Pd7 Nd2(SnPd3)3 Nd8SnPd24

Computed at

2022-04-16 13:11:06.645758

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: agm003712331).

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 agm003712331
data_agm003712331
_cell_length_a     6.71727
_cell_length_b     6.71727
_cell_length_c     6.71727
_cell_angle_alpha  106.64514
_cell_angle_beta   130.79558
_cell_angle_gamma  93.45098
_cell_volume       206.66353
_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 0.99713 0.74713 0.75000 1.00000
  Nd2 Nd 0.00287 0.25287 0.25000 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Sn2 Sn 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.50000 0.30872 0.30872 1.00000
  Pd2 Pd 1.00000 0.69128 0.19128 1.00000
  Pd3 Pd 0.50000 0.69128 0.69128 1.00000
  Pd4 Pd 0.00000 0.30872 0.80872 1.00000
  Pd5 Pd 0.68765 0.93765 0.25000 1.00000
  Pd6 Pd 0.31235 0.06235 0.75000 1.00000
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