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Nd5Sn11Pd6

Alexandria ALEX

Alex-ID: agm008606923 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Nd5Sn11Pd6
Alex-ID
agm008606923
Elements
3
Sites
22
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
526.28
ų
Cell a
10.9108
Å
Cell b
10.9108
Å
Cell c
4.4357
Å
α angle
90.00
°
β angle
90.00
°
γ angle
94.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Sn11Pd6
Nd
5.00 · 22.7%
Sn
11.00 · 50.0%
Pd
6.00 · 27.3%

Energy & Stability

Energy above hull
0.0455
eV/atom
Formation energy
-0.6783
eV/atom
Corrected total energy
-113.9722
eV
Raw total energy
-113.9722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3236
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6C11_2_spg65

Decomposition

NdSnPd Nd3Sn7 Nd2Sn5Pd3

Computed at

2024-04-10 12:07:16.703419

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: agm008606923).

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 agm008606923
data_agm008606923
_cell_length_a     10.91082
_cell_length_b     10.91082
_cell_length_c     4.43572
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  94.70093
_cell_volume       526.27881
_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 0.01700 0.69620 0.00000 1.00000
  Nd2 Nd 0.30380 0.98300 0.00000 1.00000
  Nd3 Nd 0.69620 0.01700 0.00000 1.00000
  Nd4 Nd 0.98300 0.30380 0.00000 1.00000
  Nd5 Nd 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.31684 0.31684 0.00000 1.00000
  Sn2 Sn 0.68316 0.68316 0.00000 1.00000
  Sn3 Sn 0.72132 0.27868 0.50000 1.00000
  Sn4 Sn 0.86231 0.53425 0.50000 1.00000
  Sn5 Sn 0.15532 0.15532 0.50000 1.00000
  Sn6 Sn 0.84468 0.84468 0.50000 1.00000
  Sn7 Sn 0.13769 0.46575 0.50000 1.00000
  Sn8 Sn 0.27868 0.72132 0.50000 1.00000
  Sn9 Sn 0.53425 0.86231 0.50000 1.00000
  Sn10 Sn 0.00000 0.00000 0.00000 1.00000
  Sn11 Sn 0.46575 0.13769 0.50000 1.00000
  Pd1 Pd 0.88812 0.11188 0.50000 1.00000
  Pd2 Pd 0.55268 0.25632 0.00000 1.00000
  Pd3 Pd 0.44732 0.74368 0.00000 1.00000
  Pd4 Pd 0.11188 0.88812 0.50000 1.00000
  Pd5 Pd 0.74368 0.44732 0.00000 1.00000
  Pd6 Pd 0.25632 0.55268 0.00000 1.00000
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