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Np5Rh2

Alexandria ALEX

Alex-ID: agm009680109 · Space group: P-1 (#2)

Basic Information

Formula
Np5Rh2
Alex-ID
agm009680109
Elements
2
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
129.53
ų
Cell a
3.2589
Å
Cell b
5.3749
Å
Cell c
7.7728
Å
α angle
87.36
°
β angle
87.87
°
γ angle
107.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np5Rh2
Np
5.00 · 71.4%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1577
eV/atom
Formation energy
-0.0675
eV/atom
Corrected total energy
-79.8792
eV
Raw total energy
-79.8791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
15.9671
Total magnetisation
1.9370
μB

Additional Information

Prototype ID

A2B5_190_spg2

Decomposition

NpRh Np

Computed at

2024-06-24 11:27:19.090775

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: agm009680109).

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 agm009680109
data_agm009680109
_cell_length_a     3.25889
_cell_length_b     5.37492
_cell_length_c     7.77279
_cell_angle_alpha  87.35542
_cell_angle_beta   87.86824
_cell_angle_gamma  107.48633
_cell_volume       129.53406
_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
  Np2 Np 0.80523 0.64049 0.56712 1.00000
  Np3 Np 0.19477 0.35951 0.43288 1.00000
  Np4 Np 0.65143 0.54553 0.13620 1.00000
  Np5 Np 0.34857 0.45447 0.86380 1.00000
  Rh1 Rh 0.43242 0.95760 0.31538 1.00000
  Rh2 Rh 0.56758 0.04240 0.68462 1.00000
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