Navigation

HEAS Data Platform · Materials Science Database

NpH7Ir2

Alexandria ALEX

Alex-ID: agm006201754 · Space group: P2/m (#10)

Basic Information

Formula
NpH7Ir2
Alex-ID
agm006201754
Elements
3
Sites
10
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
89.71
ų
Cell a
5.9220
Å
Cell b
8.6222
Å
Cell c
4.8919
Å
α angle
55.09
°
β angle
34.08
°
γ angle
40.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpH7Ir2
Np
1.00 · 10.0%
H
7.00 · 70.0%
Ir
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1216
eV/atom
Formation energy
-0.1207
eV/atom
Corrected total energy
-54.5478
eV
Raw total energy
-54.5478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
7.2597
Total magnetisation
3.8062
μB

Additional Information

Prototype ID

AB2C7_991_spg10

Decomposition

NpH6Ir Ir H2

Computed at

2023-11-20 03:34:25

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: agm006201754).

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 agm006201754
data_agm006201754
_cell_length_a     5.92196
_cell_length_b     8.62219
_cell_length_c     4.89190
_cell_angle_alpha  55.08964
_cell_angle_beta   34.07626
_cell_angle_gamma  40.48349
_cell_volume       89.71043
_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 0.99999 0.00000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.21469 0.83619 0.45146 1.00000
  H3 H 0.12213 0.28395 0.75097 1.00000
  H4 H 0.87787 0.71604 0.24904 1.00000
  H5 H 0.12568 0.28208 0.43217 1.00000
  H6 H 0.87432 0.71792 0.56783 1.00000
  H7 H 0.78531 0.16381 0.54853 1.00000
  Ir1 Ir 0.83734 0.74834 0.91571 1.00000
  Ir2 Ir 0.16266 0.25166 0.08429 1.00000
Get direct link