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Nd2Ni3Sn

Alexandria ALEX

Alex-ID: agm003433554 · Space group: Fmmm (#69)

Basic Information

Formula
Nd2Ni3Sn
Alex-ID
agm003433554
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
254.78
ų
Cell a
5.9209
Å
Cell b
5.9209
Å
Cell c
8.3401
Å
α angle
109.63
°
β angle
109.63
°
γ angle
93.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Ni3Sn
Nd
4.00 · 33.3%
Ni
6.00 · 50.0%
Sn
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1181
eV/atom
Formation energy
-0.3565
eV/atom
Corrected total energy
-66.0769
eV
Raw total energy
-66.0769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
8.5276
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_132_spg69

Decomposition

NdNi3 Nd2Ni2Sn NdNiSn

Computed at

2022-02-13 17:58:49.885483

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: agm003433554).

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 agm003433554
data_agm003433554
_cell_length_a     5.92094
_cell_length_b     5.92094
_cell_length_c     8.34013
_cell_angle_alpha  109.63054
_cell_angle_beta   109.63054
_cell_angle_gamma  93.07044
_cell_volume       254.77917
_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 0.25000 0.75000 0.50000 1.00000
  Nd2 Nd 0.76856 0.76856 0.00000 1.00000
  Nd3 Nd 0.75000 0.25000 0.50000 1.00000
  Nd4 Nd 0.23144 0.23144 0.00000 1.00000
  Ni1 Ni 0.31995 0.84166 0.16162 1.00000
  Ni2 Ni 0.15834 0.68005 0.83838 1.00000
  Ni3 Ni 0.68005 0.15834 0.83838 1.00000
  Ni4 Ni 0.84166 0.31995 0.16162 1.00000
  Ni5 Ni 0.16073 0.16073 0.32145 1.00000
  Ni6 Ni 0.83927 0.83927 0.67855 1.00000
  Sn1 Sn 0.66374 0.66374 0.32747 1.00000
  Sn2 Sn 0.33626 0.33626 0.67253 1.00000
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