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Nd6NiPd2

Alexandria ALEX

Alex-ID: agm003494599 · Space group: P2_1/c (#14)

Basic Information

Formula
Nd6NiPd2
Alex-ID
agm003494599
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
521.66
ų
Cell a
6.7347
Å
Cell b
7.4474
Å
Cell c
10.4094
Å
α angle
90.00
°
β angle
92.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6NiPd2
Nd
12.00 · 66.7%
Ni
2.00 · 11.1%
Pd
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0469
eV/atom
Formation energy
-0.3862
eV/atom
Corrected total energy
-96.5590
eV
Raw total energy
-96.5590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0423
eV
DOS at Fermi level
19.3235
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_647_spg14

Decomposition

Nd7Pd3 Nd3Ni NdPd

Computed at

2022-03-10 08:26:55.124068

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: agm003494599).

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 agm003494599
data_agm003494599
_cell_length_a     6.73470
_cell_length_b     7.44743
_cell_length_c     10.40944
_cell_angle_alpha  90.00000
_cell_angle_beta   92.35901
_cell_angle_gamma  90.00000
_cell_volume       521.65527
_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 0.84953 0.96364 0.24504 1.00000
  Nd2 Nd 0.82836 0.67545 0.56935 1.00000
  Nd3 Nd 0.83159 0.68313 0.93410 1.00000
  Nd4 Nd 0.66841 0.18313 0.56590 1.00000
  Nd5 Nd 0.67164 0.17545 0.93065 1.00000
  Nd6 Nd 0.65047 0.46364 0.25496 1.00000
  Nd7 Nd 0.15047 0.03636 0.75496 1.00000
  Nd8 Nd 0.17164 0.32455 0.43065 1.00000
  Nd9 Nd 0.16841 0.31687 0.06590 1.00000
  Nd10 Nd 0.33159 0.81687 0.43410 1.00000
  Nd11 Nd 0.32836 0.82455 0.06935 1.00000
  Nd12 Nd 0.34953 0.53636 0.74504 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.93771 0.38460 0.76315 1.00000
  Pd2 Pd 0.56229 0.88460 0.73685 1.00000
  Pd3 Pd 0.43771 0.11540 0.26315 1.00000
  Pd4 Pd 0.06229 0.61540 0.23685 1.00000
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