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NpH5Ir

Alexandria ALEX

Alex-ID: agm005806870 · Space group: Immm (#71)

Basic Information

Formula
NpH5Ir
Alex-ID
agm005806870
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
123.48
ų
Cell a
4.5278
Å
Cell b
4.5278
Å
Cell c
7.8520
Å
α angle
64.37
°
β angle
64.37
°
γ angle
62.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpH5Ir
Np
2.00 · 14.3%
H
10.00 · 71.4%
Ir
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0202
eV/atom
Formation energy
-0.2924
eV/atom
Corrected total energy
-80.0938
eV
Raw total energy
-80.0938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
15.0264
Total magnetisation
8.0009
μB

Additional Information

Prototype ID

ABC5_405_spg71

Decomposition

NpH3 NpIr2 NpH6Ir

Computed at

2023-07-10 00:51:25.268612

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: agm005806870).

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 agm005806870
data_agm005806870
_cell_length_a     4.52781
_cell_length_b     4.52781
_cell_length_c     7.85195
_cell_angle_alpha  64.36587
_cell_angle_beta   64.36587
_cell_angle_gamma  62.87307
_cell_volume       123.48346
_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 0.50002 0.49998 0.75000 1.00000
  Np2 Np 0.49998 0.50002 0.25000 1.00000
  H1 H 0.43555 0.90782 0.91431 1.00000
  H2 H 0.43549 0.90820 0.41414 1.00000
  H3 H 0.90782 0.43555 0.41431 1.00000
  H4 H 0.00003 0.99997 0.75000 1.00000
  H5 H 0.09180 0.56451 0.08586 1.00000
  H6 H 0.90820 0.43549 0.91414 1.00000
  H7 H 0.99997 0.00003 0.25000 1.00000
  H8 H 0.09218 0.56445 0.58569 1.00000
  H9 H 0.56451 0.09180 0.58586 1.00000
  H10 H 0.56445 0.09218 0.08569 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
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