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Np2InNi6H

Alexandria ALEX

Alex-ID: agm007628175 · Space group: R-3m (#166)

Basic Information

Formula
Np2InNi6H
Alex-ID
agm007628175
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
146.32
ų
Cell a
5.2285
Å
Cell b
5.2285
Å
Cell c
6.8805
Å
α angle
67.59
°
β angle
67.59
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2InNi6H
Np
2.00 · 20.0%
In
1.00 · 10.0%
Ni
6.00 · 60.0%
H
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1844
eV/atom
Formation energy
0.0096
eV/atom
Corrected total energy
-66.4985
eV
Raw total energy
-66.4984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.4794
Total magnetisation
6.9947
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

NpNi3 InNi NpH3

Computed at

2024-07-10 00:10:32.771068

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: agm007628175).

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 agm007628175
data_agm007628175
_cell_length_a     5.22846
_cell_length_b     5.22846
_cell_length_c     6.88054
_cell_angle_alpha  67.58741
_cell_angle_beta   67.58741
_cell_angle_gamma  60.05252
_cell_volume       146.32450
_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 0.76185 0.76185 0.21594 1.00000
  Np2 Np 0.23815 0.23815 0.78406 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.22049 0.22049 0.33910 1.00000
  Ni2 Ni 0.27893 0.77905 0.66159 1.00000
  Ni3 Ni 0.77905 0.27893 0.66159 1.00000
  Ni4 Ni 0.22095 0.72107 0.33841 1.00000
  Ni5 Ni 0.72107 0.22095 0.33841 1.00000
  Ni6 Ni 0.77951 0.77951 0.66090 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
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