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NpH7Rh2

Alexandria ALEX

Alex-ID: agm006206355 · Space group: C2/m (#12)

Basic Information

Formula
NpH7Rh2
Alex-ID
agm006206355
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
79.47
ų
Cell a
4.7350
Å
Cell b
6.6396
Å
Cell c
4.7209
Å
α angle
141.40
°
β angle
59.34
°
γ angle
115.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpH7Rh2
H
7.00 · 70.0%
Rh
2.00 · 20.0%
Np
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0323
eV/atom
Formation energy
-0.1915
eV/atom
Corrected total energy
-52.2365
eV
Raw total energy
-52.2365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
10.2575
Total magnetisation
3.4791
μB

Additional Information

Prototype ID

AB2C7_742_spg2

Decomposition

NpH6Rh Np(H2Rh)3 H8Rh3

Computed at

2024-02-01 12:38:29

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: agm006206355).

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 agm006206355
data_agm006206355
_cell_length_a     4.73504
_cell_length_b     6.63958
_cell_length_c     4.72090
_cell_angle_alpha  141.40166
_cell_angle_beta   59.33581
_cell_angle_gamma  115.74752
_cell_volume       79.46746
_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
  H1 H 0.22829 0.80647 0.14381 1.00000
  H2 H 0.71818 0.80537 0.65012 1.00000
  H3 H 0.47256 0.54006 0.15732 1.00000
  H4 H 0.94774 0.07009 0.15963 1.00000
  H5 H 0.47378 0.07110 0.63597 1.00000
  H6 H 0.47359 0.30613 0.39751 1.00000
  H7 H 0.99867 0.54103 0.63351 1.00000
  Rh1 Rh 0.31999 0.91893 0.85752 1.00000
  Rh2 Rh 0.62647 0.69234 0.93596 1.00000
  Np1 Np 0.97311 0.30589 0.89681 1.00000
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