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Np2H5Rh

Alexandria ALEX

Alex-ID: agm002279730 · Space group: Immm (#71)

Basic Information

Formula
Np2H5Rh
Alex-ID
agm002279730
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
83.43
ų
Cell a
3.5109
Å
Cell b
6.9807
Å
Cell c
6.9345
Å
α angle
137.17
°
β angle
104.66
°
γ angle
104.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2H5Rh
Np
2.00 · 25.0%
H
5.00 · 62.5%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0663
eV/atom
Formation energy
-0.2959
eV/atom
Corrected total energy
-51.7987
eV
Raw total energy
-51.7987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
12.3444
Total magnetisation
8.7378
μB

Additional Information

Prototype ID

AB2C5_26_spg71

Decomposition

NpH3 NpRh3

Computed at

2023-03-25 22:46:00.517022

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: agm002279730).

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 agm002279730
data_agm002279730
_cell_length_a     3.51086
_cell_length_b     6.98067
_cell_length_c     6.93453
_cell_angle_alpha  137.16590
_cell_angle_beta   104.66454
_cell_angle_gamma  104.60031
_cell_volume       83.43404
_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 0.97007 0.63865 0.32970 1.00000
  Np2 Np 0.96069 0.34784 0.60104 1.00000
  H1 H 0.46589 0.74592 0.21382 1.00000
  H2 H 0.96138 0.85426 0.09591 1.00000
  H3 H 0.96938 0.13225 0.83484 1.00000
  H4 H 0.46488 0.24057 0.71694 1.00000
  H5 H 0.46539 0.49325 0.46537 1.00000
  Rh1 Rh 0.96532 0.99325 0.96537 1.00000
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