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Nd2NiPt3

Alexandria ALEX

Alex-ID: agm034174157 · Space group: R-3m (#166)

Basic Information

Formula
Nd2NiPt3
Alex-ID
agm034174157
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
114.08
ų
Cell a
5.3621
Å
Cell b
5.3621
Å
Cell c
5.3621
Å
α angle
62.08
°
β angle
62.08
°
γ angle
62.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2NiPt3
Nd
2.00 · 33.3%
Ni
1.00 · 16.7%
Pt
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-0.8923
eV/atom
Corrected total energy
-38.9467
eV
Raw total energy
-38.9467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
1.8341
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

NdNi4Pt Nd15Pt32 NdPt

Computed at

2025-04-13 16:57:22

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: agm034174157).

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 agm034174157
data_agm034174157
_cell_length_a     5.36206
_cell_length_b     5.36206
_cell_length_c     5.36206
_cell_angle_alpha  62.07906
_cell_angle_beta   62.07906
_cell_angle_gamma  62.07906
_cell_volume       114.08033
_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 0.37377 0.37377 0.37377 1.00000
  Nd2 Nd 0.62623 0.62623 0.62623 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
  Pt3 Pt 0.50000 0.00000 0.00000 1.00000
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