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NdNi2Pt3

Alexandria ALEX

Alex-ID: agm034163923 · Space group: Cmmm (#65)

Basic Information

Formula
NdNi2Pt3
Alex-ID
agm034163923
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
102.08
ų
Cell a
5.3454
Å
Cell b
5.3454
Å
Cell c
4.2636
Å
α angle
90.00
°
β angle
90.00
°
γ angle
123.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdNi2Pt3
Nd
1.00 · 16.7%
Ni
2.00 · 33.3%
Pt
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0293
eV/atom
Formation energy
-0.5813
eV/atom
Corrected total energy
-38.0923
eV
Raw total energy
-38.0923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8317
Total magnetisation
-0.0012
μB

Additional Information

Prototype ID

AB2C3_490_spg12

Decomposition

NdNi2Pt3

Computed at

2024-09-13 13:34:11.367435

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: agm034163923).

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 agm034163923
data_agm034163923
_cell_length_a     5.34543
_cell_length_b     5.34543
_cell_length_c     4.26359
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  123.07697
_cell_volume       102.08273
_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 0.00000 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Pt1 Pt 0.17904 0.82096 0.00000 1.00000
  Pt2 Pt 0.82096 0.17904 0.00000 1.00000
  Pt3 Pt 0.00000 0.00000 0.50000 1.00000
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