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NpCuRh

Alexandria ALEX

Alex-ID: agm070535801 · Space group: Imma (#74)

Basic Information

Formula
NpCuRh
Alex-ID
agm070535801
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
101.22
ų
Cell a
4.7816
Å
Cell b
5.2846
Å
Cell c
5.2836
Å
α angle
63.64
°
β angle
63.08
°
γ angle
63.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpCuRh
Np
2.00 · 33.3%
Cu
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0745
eV/atom
Formation energy
-0.1883
eV/atom
Corrected total energy
-50.0340
eV
Raw total energy
-50.0340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
11.1053
Total magnetisation
7.8891
μB

Additional Information

Prototype ID

ABC_59_spg109

Decomposition

Cu NpRh

Computed at

2025-04-15 17:25:05

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: agm070535801).

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 agm070535801
data_agm070535801
_cell_length_a     4.78160
_cell_length_b     5.28458
_cell_length_c     5.28364
_cell_angle_alpha  63.63645
_cell_angle_beta   63.08042
_cell_angle_gamma  63.07154
_cell_volume       101.22495
_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 0.13718 0.61307 0.11294 1.00000
  Np2 Np 0.86282 0.38693 0.88706 1.00000
  Cu1 Cu 0.50000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.00000 1.00000
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