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NpH4IrPd2

Alexandria ALEX

Alex-ID: agm007101657 · Space group: P-1 (#2)

Basic Information

Formula
NpH4IrPd2
Alex-ID
agm007101657
Elements
4
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
88.27
ų
Cell a
4.0627
Å
Cell b
5.6957
Å
Cell c
5.6211
Å
α angle
131.94
°
β angle
74.30
°
γ angle
114.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpH4IrPd2
Np
1.00 · 12.5%
H
4.00 · 50.0%
Ir
1.00 · 12.5%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0826
eV/atom
Formation energy
-0.2155
eV/atom
Corrected total energy
-46.8701
eV
Raw total energy
-46.8701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
9.5021
Total magnetisation
3.8659
μB

Additional Information

Prototype ID

ABC2D4_707_spg71

Decomposition

NpH6Ir NpIr3 HPd NpPd3

Computed at

2024-08-26 07:15:11.179815

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: agm007101657).

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 agm007101657
data_agm007101657
_cell_length_a     4.06267
_cell_length_b     5.69574
_cell_length_c     5.62111
_cell_angle_alpha  131.94280
_cell_angle_beta   74.29880
_cell_angle_gamma  114.16577
_cell_volume       88.26958
_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 0.47280 0.11479 0.10696 1.00000
  H1 H 0.19699 0.51503 0.24486 1.00000
  H2 H 0.94408 0.97550 0.71551 1.00000
  H3 H 0.00147 0.25405 0.49834 1.00000
  H4 H 0.74858 0.71456 0.96904 1.00000
  Ir1 Ir 0.97275 0.61477 0.60695 1.00000
  Pd1 Pd 0.27745 0.37241 0.81590 1.00000
  Pd2 Pd 0.66809 0.85718 0.39794 1.00000
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