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Nd2Sn4Pd

Alexandria ALEX

Alex-ID: agm003440887 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd2Sn4Pd
Alex-ID
agm003440887
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
207.73
ų
Cell a
5.0783
Å
Cell b
5.0783
Å
Cell c
8.8190
Å
α angle
106.73
°
β angle
106.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sn4Pd
Nd
2.00 · 28.6%
Sn
4.00 · 57.1%
Pd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.3797
eV/atom
Formation energy
-0.3156
eV/atom
Corrected total energy
-32.9584
eV
Raw total energy
-32.9584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1200
eV
DOS at Fermi level
2.8938
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_166_spg139

Decomposition

NdSnPd Nd3Sn7 Nd2Sn5Pd3

Computed at

2022-02-18 18:57:34.557974

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: agm003440887).

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 agm003440887
data_agm003440887
_cell_length_a     5.07830
_cell_length_b     5.07830
_cell_length_c     8.81899
_cell_angle_alpha  106.73338
_cell_angle_beta   106.73338
_cell_angle_gamma  90.00000
_cell_volume       207.72694
_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 0.36092 0.36092 0.72184 1.00000
  Nd2 Nd 0.63908 0.63908 0.27816 1.00000
  Sn1 Sn 0.16829 0.16829 0.33658 1.00000
  Sn2 Sn 0.83171 0.83171 0.66342 1.00000
  Sn3 Sn 0.00000 0.50000 0.00000 1.00000
  Sn4 Sn 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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