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Nd4Sn3Pd

Alexandria ALEX

Alex-ID: agm003553732 · Space group: Pmm2 (#25)

Basic Information

Formula
Nd4Sn3Pd
Alex-ID
agm003553732
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
232.49
ų
Cell a
4.4676
Å
Cell b
4.4834
Å
Cell c
11.6071
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Sn3Pd
Nd
4.00 · 50.0%
Sn
3.00 · 37.5%
Pd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0547
eV/atom
Formation energy
-0.7407
eV/atom
Corrected total energy
-42.2165
eV
Raw total energy
-42.2165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0957
eV
DOS at Fermi level
6.0368
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_77_spg25

Decomposition

NdSnPd Nd5Sn4 NdPd

Computed at

2022-03-22 22:26:58.017038

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: agm003553732).

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 agm003553732
data_agm003553732
_cell_length_a     4.46761
_cell_length_b     4.48337
_cell_length_c     11.60708
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       232.48909
_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 0.50000 0.50000 0.34823 1.00000
  Nd2 Nd 0.00000 0.50000 0.87369 1.00000
  Nd3 Nd 0.00000 0.00000 0.13433 1.00000
  Nd4 Nd 0.50000 0.00000 0.64033 1.00000
  Sn1 Sn 0.00000 0.50000 0.59042 1.00000
  Sn2 Sn 0.00000 0.00000 0.41270 1.00000
  Sn3 Sn 0.50000 0.00000 0.91995 1.00000
  Pd1 Pd 0.50000 0.50000 0.08035 1.00000
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