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Np2ScRh6

Alexandria ALEX

Alex-ID: agm012199363 · Space group: R-3m (#166)

Basic Information

Formula
Np2ScRh6
Alex-ID
agm012199363
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
156.94
ų
Cell a
5.3972
Å
Cell b
5.3972
Å
Cell c
5.3972
Å
α angle
91.93
°
β angle
91.93
°
γ angle
91.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2ScRh6
Np
2.00 · 22.2%
Sc
1.00 · 11.1%
Rh
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2886
eV/atom
Formation energy
-0.2547
eV/atom
Corrected total energy
-78.6142
eV
Raw total energy
-78.6142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3313
Total magnetisation
6.9128
μB

Additional Information

Prototype ID

AB2C6_343_spg12

Decomposition

NpRh3 ScRh NpRh

Computed at

2024-06-01 15:16:45.611576

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: agm012199363).

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 agm012199363
data_agm012199363
_cell_length_a     5.39716
_cell_length_b     5.39716
_cell_length_c     5.39716
_cell_angle_alpha  91.92779
_cell_angle_beta   91.92779
_cell_angle_gamma  91.92779
_cell_volume       156.94227
_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 0.34197 0.34197 0.34197 1.00000
  Np2 Np 0.65803 0.65803 0.65803 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.83548 0.16452 1.00000
  Rh2 Rh 0.83548 0.16452 0.50000 1.00000
  Rh3 Rh 0.50000 0.16452 0.83548 1.00000
  Rh4 Rh 0.83548 0.50000 0.16452 1.00000
  Rh5 Rh 0.16452 0.83548 0.50000 1.00000
  Rh6 Rh 0.16452 0.50000 0.83548 1.00000
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