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Nd3Sn5Pd6

Alexandria ALEX

Alex-ID: agm016314809 · Space group: Immm (#71)

Basic Information

Formula
Nd3Sn5Pd6
Alex-ID
agm016314809
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
303.31
ų
Cell a
8.5270
Å
Cell b
8.5270
Å
Cell c
4.7590
Å
α angle
73.85
°
β angle
106.15
°
γ angle
111.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Sn5Pd6
Nd
3.00 · 21.4%
Sn
5.00 · 35.7%
Pd
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-0.7943
eV/atom
Corrected total energy
-76.6092
eV
Raw total energy
-76.6092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4685
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_4_spg71

Decomposition

Nd3Sn5Pd6

Computed at

2024-12-04 07:19:38

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: agm016314809).

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 agm016314809
data_agm016314809
_cell_length_a     8.52705
_cell_length_b     8.52705
_cell_length_c     4.75897
_cell_angle_alpha  73.85377
_cell_angle_beta   106.14623
_cell_angle_gamma  111.43200
_cell_volume       303.30870
_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 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.30359 0.69641 0.30393 1.00000
  Nd3 Nd 0.69641 0.30359 0.69607 1.00000
  Sn1 Sn 0.68662 0.01120 0.33782 1.00000
  Sn2 Sn 0.31338 0.98880 0.66218 1.00000
  Sn3 Sn 0.98880 0.31338 0.33782 1.00000
  Sn4 Sn 0.01120 0.68662 0.66218 1.00000
  Sn5 Sn 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.66543 0.66543 0.50000 1.00000
  Pd2 Pd 0.33457 0.33457 0.50000 1.00000
  Pd3 Pd 0.40618 0.14736 0.12950 1.00000
  Pd4 Pd 0.59382 0.85264 0.87050 1.00000
  Pd5 Pd 0.85264 0.59382 0.12950 1.00000
  Pd6 Pd 0.14736 0.40618 0.87050 1.00000
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