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Np2HRh6

Alexandria ALEX

Alex-ID: agm005778731 · Space group: Fm-3m (#225)

Basic Information

Formula
Np2HRh6
Alex-ID
agm005778731
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
133.14
ų
Cell a
5.7315
Å
Cell b
5.7315
Å
Cell c
5.7315
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2HRh6
Np
2.00 · 22.2%
H
1.00 · 11.1%
Rh
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.3781
eV/atom
Corrected total energy
-76.6329
eV
Raw total energy
-76.6329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.6501
Total magnetisation
3.3577
μB

Additional Information

Prototype ID

AB2C6_1731_spg139

Decomposition

NpHRh3 NpRh3

Computed at

2023-07-07 10:18:35.823853

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: agm005778731).

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 agm005778731
data_agm005778731
_cell_length_a     5.73154
_cell_length_b     5.73154
_cell_length_c     5.73153
_cell_angle_alpha  60.00019
_cell_angle_beta   60.00019
_cell_angle_gamma  59.99923
_cell_volume       133.13635
_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 0.24999 0.24999 0.24987 1.00000
  Np2 Np 0.75001 0.75001 0.75013 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.24841 0.24841 0.75121 1.00000
  Rh2 Rh 0.24859 0.75165 0.24834 1.00000
  Rh3 Rh 0.75141 0.24835 0.75166 1.00000
  Rh4 Rh 0.75165 0.24859 0.24834 1.00000
  Rh5 Rh 0.24835 0.75141 0.75166 1.00000
  Rh6 Rh 0.75159 0.75159 0.24879 1.00000
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