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NpRh4

Alexandria ALEX

Alex-ID: agm005544802 · Space group: Imma (#74)

Basic Information

Formula
NpRh4
Alex-ID
agm005544802
Elements
2
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
160.35
ų
Cell a
4.1682
Å
Cell b
5.5573
Å
Cell c
7.7450
Å
α angle
111.02
°
β angle
105.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpRh4
Np
2.00 · 20.0%
Rh
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0625
eV/atom
Formation energy
-0.2661
eV/atom
Corrected total energy
-87.3537
eV
Raw total energy
-87.3537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
20.5740
Total magnetisation
2.5587
μB

Additional Information

Prototype ID

AB4_112_spg74

Decomposition

NpRh3 Rh

Computed at

2023-05-29 02:38:30.499282

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: agm005544802).

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 agm005544802
data_agm005544802
_cell_length_a     4.16816
_cell_length_b     5.55732
_cell_length_c     7.74497
_cell_angle_alpha  111.02466
_cell_angle_beta   105.61002
_cell_angle_gamma  90.00000
_cell_volume       160.35028
_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 0.89264 0.14264 0.78528 1.00000
  Np2 Np 0.10736 0.85736 0.21472 1.00000
  Rh1 Rh 0.10450 0.35450 0.20900 1.00000
  Rh2 Rh 0.89550 0.64550 0.79100 1.00000
  Rh3 Rh 0.50000 0.00000 0.00000 1.00000
  Rh4 Rh 0.50000 0.50000 0.00000 1.00000
  Rh5 Rh 0.69398 0.20011 0.38795 1.00000
  Rh6 Rh 0.30602 0.79989 0.61205 1.00000
  Rh7 Rh 0.30602 0.31216 0.61205 1.00000
  Rh8 Rh 0.69398 0.68784 0.38795 1.00000
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