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NpH6PdPt2

Alexandria ALEX

Alex-ID: agm007692686 · Space group: R-3m (#166)

Basic Information

Formula
NpH6PdPt2
Alex-ID
agm007692686
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
96.00
ų
Cell a
5.5993
Å
Cell b
5.5993
Å
Cell c
5.5993
Å
α angle
50.40
°
β angle
50.40
°
γ angle
50.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpH6PdPt2
Np
1.00 · 10.0%
H
6.00 · 60.0%
Pd
1.00 · 10.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0666
eV/atom
Formation energy
-0.1906
eV/atom
Corrected total energy
-51.6545
eV
Raw total energy
-51.6545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7524
Total magnetisation
3.8741
μB

Additional Information

Prototype ID

ABC2D6_29_spg148

Decomposition

Np(HPt)3 H4Pd HPd NpH3

Computed at

2024-02-07 22:43:17

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: agm007692686).

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 agm007692686
data_agm007692686
_cell_length_a     5.59933
_cell_length_b     5.59933
_cell_length_c     5.59933
_cell_angle_alpha  50.39866
_cell_angle_beta   50.39866
_cell_angle_gamma  50.39866
_cell_volume       95.99856
_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
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  H1 H 0.90802 0.44784 0.44784 1.00000
  H2 H 0.44784 0.44784 0.90802 1.00000
  H3 H 0.55216 0.09198 0.55216 1.00000
  H4 H 0.09198 0.55216 0.55216 1.00000
  H5 H 0.55216 0.55216 0.09198 1.00000
  H6 H 0.44784 0.90802 0.44784 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.21364 0.21364 0.21364 1.00000
  Pt2 Pt 0.78636 0.78636 0.78636 1.00000
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