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Nd2Ni5Sn4

Alexandria ALEX

Alex-ID: agm003365601 · Space group: Fmmm (#69)

Basic Information

Formula
Nd2Ni5Sn4
Alex-ID
agm003365601
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
219.00
ų
Cell a
5.7567
Å
Cell b
5.7988
Å
Cell c
8.0869
Å
α angle
79.82
°
β angle
69.15
°
γ angle
60.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Ni5Sn4
Nd
2.00 · 18.2%
Ni
5.00 · 45.5%
Sn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1561
eV/atom
Formation energy
-0.3379
eV/atom
Corrected total energy
-58.1927
eV
Raw total energy
-58.1927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0330
eV
DOS at Fermi level
9.9910
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

Nd(Ni2Sn)2 Nd(NiSn)2

Computed at

2022-02-05 10:51:41.522147

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: agm003365601).

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 agm003365601
data_agm003365601
_cell_length_a     5.75672
_cell_length_b     5.79877
_cell_length_c     8.08687
_cell_angle_alpha  79.82389
_cell_angle_beta   69.14955
_cell_angle_gamma  60.23961
_cell_volume       219.00312
_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 0.85943 0.00000 0.28114 1.00000
  Nd2 Nd 0.14057 0.00000 0.71886 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.50000 0.50000 0.00000 1.00000
  Ni4 Ni 0.25000 0.50000 0.50000 1.00000
  Ni5 Ni 0.75000 0.50000 0.50000 1.00000
  Sn1 Sn 0.47172 0.31463 0.74193 1.00000
  Sn2 Sn 0.52828 0.68537 0.25807 1.00000
  Sn3 Sn 0.21365 0.31463 0.25807 1.00000
  Sn4 Sn 0.78635 0.68537 0.74193 1.00000
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