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Nd3Sn8Pd3

Alexandria ALEX

Alex-ID: agm005686952 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Sn8Pd3
Alex-ID
agm005686952
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
344.10
ų
Cell a
5.0365
Å
Cell b
8.9183
Å
Cell c
8.6526
Å
α angle
71.10
°
β angle
73.08
°
γ angle
73.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Sn8Pd3
Nd
3.00 · 21.4%
Sn
8.00 · 57.1%
Pd
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0954
eV/atom
Formation energy
-0.5581
eV/atom
Corrected total energy
-69.7315
eV
Raw total energy
-69.7315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2916
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

Sn2Pd Nd3Sn7 Nd2Sn5Pd3

Computed at

2023-06-29 11:24:39.070570

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: agm005686952).

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 agm005686952
data_agm005686952
_cell_length_a     5.03650
_cell_length_b     8.91830
_cell_length_c     8.65258
_cell_angle_alpha  71.10414
_cell_angle_beta   73.07976
_cell_angle_gamma  73.59836
_cell_volume       344.10460
_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 0.29280 0.68429 0.73012 1.00000
  Nd2 Nd 0.70720 0.31571 0.26988 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.13990 0.14690 0.57330 1.00000
  Sn2 Sn 0.86010 0.85310 0.42670 1.00000
  Sn3 Sn 0.85614 0.42750 0.86022 1.00000
  Sn4 Sn 0.14386 0.57250 0.13978 1.00000
  Sn5 Sn 0.48931 0.67680 0.34458 1.00000
  Sn6 Sn 0.51069 0.32320 0.65542 1.00000
  Sn7 Sn 0.35020 0.05558 0.24401 1.00000
  Sn8 Sn 0.64980 0.94442 0.75599 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.64956 0.68396 0.01692 1.00000
  Pd3 Pd 0.35044 0.31604 0.98308 1.00000
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