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Np3(ScRh3)2

Alexandria ALEX

Alex-ID: agm011809809 · Space group: C2/m (#12)

Basic Information

Formula
Np3(ScRh3)2
Alex-ID
agm011809809
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
199.42
ų
Cell a
5.2590
Å
Cell b
5.2590
Å
Cell c
13.3705
Å
α angle
90.29
°
β angle
90.29
°
γ angle
32.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3(ScRh3)2
Np
3.00 · 27.3%
Sc
2.00 · 18.2%
Rh
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2692
eV/atom
Formation energy
-0.3539
eV/atom
Corrected total energy
-99.4872
eV
Raw total energy
-99.4872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
18.9135
Total magnetisation
11.0295
μB

Additional Information

Prototype ID

A2B3C6_288_spg12

Decomposition

NpRh3 ScRh NpRh

Computed at

2024-07-13 14:12:09.972349

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: agm011809809).

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 agm011809809
data_agm011809809
_cell_length_a     5.25897
_cell_length_b     5.25897
_cell_length_c     13.37054
_cell_angle_alpha  90.28735
_cell_angle_beta   90.28735
_cell_angle_gamma  32.63466
_cell_volume       199.41563
_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 0.50000 1.00000
  Np2 Np 0.90781 0.90781 0.11802 1.00000
  Np3 Np 0.09219 0.09219 0.88198 1.00000
  Sc1 Sc 0.15652 0.15652 0.25727 1.00000
  Sc2 Sc 0.84348 0.84348 0.74273 1.00000
  Rh1 Rh 0.27192 0.27192 0.58693 1.00000
  Rh2 Rh 0.57215 0.57215 0.69289 1.00000
  Rh3 Rh 0.72808 0.72808 0.41307 1.00000
  Rh4 Rh 0.42785 0.42785 0.30711 1.00000
  Rh5 Rh 0.34829 0.34829 0.92786 1.00000
  Rh6 Rh 0.65171 0.65171 0.07214 1.00000
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