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NpZn2H8Ir

Alexandria ALEX

Alex-ID: agm004912922 · Space group: P2/m (#10)

Basic Information

Formula
NpZn2H8Ir
Alex-ID
agm004912922
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
104.48
ų
Cell a
4.3339
Å
Cell b
4.4043
Å
Cell c
6.5482
Å
α angle
56.71
°
β angle
89.99
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpZn2H8Ir
Np
1.00 · 8.3%
Zn
2.00 · 16.7%
H
8.00 · 66.7%
Ir
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1567
eV/atom
Formation energy
-0.0617
eV/atom
Corrected total energy
-51.0162
eV
Raw total energy
-51.0162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
10.3070
Total magnetisation
4.6026
μB

Additional Information

Prototype ID

ABC2D8_698_spg10

Decomposition

Zn2H5Ir NpH3

Computed at

2023-01-01 22:27:28.859030

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: agm004912922).

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 agm004912922
data_agm004912922
_cell_length_a     4.33386
_cell_length_b     4.40430
_cell_length_c     6.54820
_cell_angle_alpha  56.71126
_cell_angle_beta   89.99082
_cell_angle_gamma  90.04148
_cell_volume       104.48076
_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 0.50000 1.00000
  Zn1 Zn 0.50009 0.35484 0.75866 1.00000
  Zn2 Zn 0.49991 0.64516 0.24134 1.00000
  H1 H 0.00149 0.64441 0.31235 1.00000
  H2 H 0.76632 0.80544 0.89294 1.00000
  H3 H 0.76535 0.19133 0.10868 1.00000
  H4 H 0.99851 0.35559 0.68765 1.00000
  H5 H 0.23368 0.19456 0.10706 1.00000
  H6 H 0.23465 0.80867 0.89132 1.00000
  H7 H 0.49985 0.79021 0.48672 1.00000
  H8 H 0.50015 0.20979 0.51328 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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