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Nd2Ni3PdPt12

Alexandria ALEX

Alex-ID: agm004495413 · Space group: R-3m (#166)

Basic Information

Formula
Nd2Ni3PdPt12
Alex-ID
agm004495413
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
361.27
ų
Cell a
7.8475
Å
Cell b
7.8475
Å
Cell c
7.8475
Å
α angle
62.57
°
β angle
62.57
°
γ angle
62.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Ni3PdPt12
Nd
2.00 · 11.1%
Ni
3.00 · 16.7%
Pd
1.00 · 5.6%
Pt
12.00 · 66.7%

Energy & Stability

Energy above hull
0.5836
eV/atom
Formation energy
0.1113
eV/atom
Corrected total energy
-103.1415
eV
Raw total energy
-103.1415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0132
eV
DOS at Fermi level
20.7215
Total magnetisation
4.3013
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

Ni3Pt NdPt5 NiPt Pd

Computed at

2022-06-20 14:51:30.044319

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: agm004495413).

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 agm004495413
data_agm004495413
_cell_length_a     7.84746
_cell_length_b     7.84746
_cell_length_c     7.84746
_cell_angle_alpha  62.56841
_cell_angle_beta   62.56841
_cell_angle_gamma  62.56841
_cell_volume       361.27023
_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 0.61244 0.61244 0.61244 1.00000
  Nd2 Nd 0.38756 0.38756 0.38756 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.36569 0.36569 0.88963 1.00000
  Pt2 Pt 0.86480 0.86480 0.38624 1.00000
  Pt3 Pt 0.38624 0.86480 0.86480 1.00000
  Pt4 Pt 0.88963 0.36569 0.36569 1.00000
  Pt5 Pt 0.86480 0.38624 0.86480 1.00000
  Pt6 Pt 0.36569 0.88963 0.36569 1.00000
  Pt7 Pt 0.63431 0.63431 0.11037 1.00000
  Pt8 Pt 0.13520 0.13520 0.61376 1.00000
  Pt9 Pt 0.61376 0.13520 0.13520 1.00000
  Pt10 Pt 0.11037 0.63431 0.63431 1.00000
  Pt11 Pt 0.13520 0.61376 0.13520 1.00000
  Pt12 Pt 0.63431 0.11037 0.63431 1.00000
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