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Np5(ScRh)2

Alexandria ALEX

Alex-ID: agm009688698 · Space group: P-1 (#2)

Basic Information

Formula
Np5(ScRh)2
Alex-ID
agm009688698
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
178.68
ų
Cell a
4.0318
Å
Cell b
6.6349
Å
Cell c
7.6655
Å
α angle
106.70
°
β angle
114.46
°
γ angle
81.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np5(ScRh)2
Np
5.00 · 55.6%
Sc
2.00 · 22.2%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.4878
eV/atom
Formation energy
0.0364
eV/atom
Corrected total energy
-91.7416
eV
Raw total energy
-91.7416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
21.4886
Total magnetisation
-0.0399
μB

Additional Information

Prototype ID

A2B2C5_527_spg12

Decomposition

ScRh Np

Computed at

2024-04-01 09:58:38

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: agm009688698).

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 agm009688698
data_agm009688698
_cell_length_a     4.03182
_cell_length_b     6.63492
_cell_length_c     7.66553
_cell_angle_alpha  106.70256
_cell_angle_beta   114.46130
_cell_angle_gamma  81.48593
_cell_volume       178.67862
_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 0.89412 0.22229 0.28626 1.00000
  Np2 Np 0.54013 0.17003 0.48176 1.00000
  Np3 Np 0.45987 0.82997 0.51824 1.00000
  Np4 Np 0.10588 0.77771 0.71374 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.34095 0.27986 0.84981 1.00000
  Sc2 Sc 0.65905 0.72014 0.15019 1.00000
  Rh1 Rh 0.75423 0.53226 0.80416 1.00000
  Rh2 Rh 0.24577 0.46774 0.19584 1.00000
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