Navigation

HEAS Data Platform · Materials Science Database

NpInH6Pd

Alexandria ALEX

Alex-ID: agm006974515 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
NpInH6Pd
Alex-ID
agm006974515
Elements
4
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
87.59
ų
Cell a
3.6655
Å
Cell b
4.2275
Å
Cell c
6.4770
Å
α angle
113.98
°
β angle
74.16
°
γ angle
90.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpInH6Pd
Np
1.00 · 11.1%
In
1.00 · 11.1%
H
6.00 · 66.7%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1967
eV/atom
Formation energy
-0.0690
eV/atom
Corrected total energy
-40.9625
eV
Raw total energy
-40.9625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
8.8266
Total magnetisation
3.6087
μB

Additional Information

Prototype ID

ABCD6_735_spg1

Decomposition

InPd NpH3 H2

Computed at

2024-01-28 05:04:08.050223

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: agm006974515).

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 agm006974515
data_agm006974515
_cell_length_a     3.66551
_cell_length_b     4.22752
_cell_length_c     6.47700
_cell_angle_alpha  113.98117
_cell_angle_beta   74.15996
_cell_angle_gamma  90.32068
_cell_volume       87.58587
_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 0.15835 0.00991 0.01887 1.00000
  In1 In 0.84036 0.30680 0.64294 1.00000
  H1 H 0.01288 0.70483 0.31245 1.00000
  H2 H 0.74509 0.01792 0.84087 1.00000
  H3 H 0.57094 0.28083 0.20084 1.00000
  H4 H 0.61850 0.78721 0.09939 1.00000
  H5 H 0.22099 0.43914 0.89187 1.00000
  H6 H 0.34469 0.71561 0.63158 1.00000
  Pd1 Pd 0.48810 0.73797 0.36138 1.00000
Get direct link