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NpH6Rh5

Alexandria ALEX

Alex-ID: agm006558902 · Space group: P-1 (#2)

Basic Information

Formula
NpH6Rh5
Alex-ID
agm006558902
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
111.46
ų
Cell a
5.0188
Å
Cell b
5.3411
Å
Cell c
5.1310
Å
α angle
120.83
°
β angle
100.75
°
γ angle
97.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpH6Rh5
Np
1.00 · 8.3%
H
6.00 · 50.0%
Rh
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
-0.1604
eV/atom
Corrected total energy
-71.0611
eV
Raw total energy
-71.0611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
14.1538
Total magnetisation
2.2088
μB

Additional Information

Prototype ID

AB5C6_30_spg12

Decomposition

NpHRh3 H8Rh3 Rh

Computed at

2024-06-24 12:05:32.687899

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: agm006558902).

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 agm006558902
data_agm006558902
_cell_length_a     5.01875
_cell_length_b     5.34107
_cell_length_c     5.13103
_cell_angle_alpha  120.82531
_cell_angle_beta   100.75464
_cell_angle_gamma  97.98630
_cell_volume       111.46062
_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 0.00000 1.00000
  H1 H 0.75700 0.97071 0.52373 1.00000
  H2 H 0.28592 0.51179 0.16187 1.00000
  H3 H 0.26838 0.66456 0.73270 1.00000
  H4 H 0.73162 0.33544 0.26730 1.00000
  H5 H 0.71408 0.48821 0.83813 1.00000
  H6 H 0.24300 0.02929 0.47627 1.00000
  Rh1 Rh 0.47448 0.82417 0.15552 1.00000
  Rh2 Rh 0.99764 0.67684 0.34885 1.00000
  Rh3 Rh 0.50000 0.50000 0.50000 1.00000
  Rh4 Rh 0.00236 0.32316 0.65115 1.00000
  Rh5 Rh 0.52552 0.17583 0.84448 1.00000
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