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NpZn2CdRh4

Alexandria ALEX

Alex-ID: agm047441829 · Space group: R-3m (#166)

Basic Information

Formula
NpZn2CdRh4
Alex-ID
agm047441829
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
128.62
ų
Cell a
7.7480
Å
Cell b
7.7480
Å
Cell c
7.7480
Å
α angle
33.85
°
β angle
33.85
°
γ angle
33.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpZn2CdRh4
Np
1.00 · 12.5%
Zn
2.00 · 25.0%
Cd
1.00 · 12.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0198
eV/atom
Formation energy
-0.3785
eV/atom
Corrected total energy
-48.8549
eV
Raw total energy
-48.8549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0300
eV
DOS at Fermi level
6.2265
Total magnetisation
2.3001
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

NpZn5Rh6 Cd41Rh8 NpRh3 NpZn3Rh4

Computed at

2025-07-01 14:53:44

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: agm047441829).

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 agm047441829
data_agm047441829
_cell_length_a     7.74803
_cell_length_b     7.74803
_cell_length_c     7.74803
_cell_angle_alpha  33.85188
_cell_angle_beta   33.85188
_cell_angle_gamma  33.85188
_cell_volume       128.62116
_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
  Zn1 Zn 0.24552 0.24552 0.24552 1.00000
  Zn2 Zn 0.75448 0.75448 0.75448 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.62556 0.62556 0.62556 1.00000
  Rh2 Rh 0.11883 0.11883 0.11883 1.00000
  Rh3 Rh 0.88117 0.88117 0.88117 1.00000
  Rh4 Rh 0.37444 0.37444 0.37444 1.00000
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