Navigation

HEAS Data Platform · Materials Science Database

Np4Sb6Rh7

Alexandria ALEX

Alex-ID: agm005713633 · Space group: Im-3m (#229)

Basic Information

Formula
Np4Sb6Rh7
Alex-ID
agm005713633
Elements
3
Sites
17
Space group
Im-3m (#229)
Crystal system
cubic
Volume
344.86
ų
Cell a
7.6516
Å
Cell b
7.6516
Å
Cell c
7.6516
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4Sb6Rh7
Np
4.00 · 23.5%
Sb
6.00 · 35.3%
Rh
7.00 · 41.2%

Energy & Stability

Energy above hull
0.0391
eV/atom
Formation energy
-0.4273
eV/atom
Corrected total energy
-135.2208
eV
Raw total energy
-135.2207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
39.9101
Total magnetisation
16.3823
μB

Additional Information

Prototype ID

A4B6C7_1_spg229

Decomposition

NpSbRh Np2SbRh5 SbRh

Computed at

2023-06-30 00:11:13.659871

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: agm005713633).

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 agm005713633
data_agm005713633
_cell_length_a     7.65163
_cell_length_b     7.65163
_cell_length_c     7.65163
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       344.85755
_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 0.50000 0.00000 0.00000 1.00000
  Np2 Np 0.50000 0.50000 0.50000 1.00000
  Np3 Np 0.00000 0.50000 0.00000 1.00000
  Np4 Np 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.68565 0.00000 0.68565 1.00000
  Sb2 Sb 0.68565 0.68565 0.00000 1.00000
  Sb3 Sb 0.00000 0.31435 0.31435 1.00000
  Sb4 Sb 0.31435 0.00000 0.31435 1.00000
  Sb5 Sb 0.31435 0.31435 1.00000 1.00000
  Sb6 Sb 1.00000 0.68565 0.68565 1.00000
  Rh1 Rh 0.75000 0.50000 0.25000 1.00000
  Rh2 Rh 0.25000 0.75000 0.50000 1.00000
  Rh3 Rh 0.50000 0.75000 0.25000 1.00000
  Rh4 Rh 0.75000 0.25000 0.50000 1.00000
  Rh5 Rh 0.25000 0.50000 0.75000 1.00000
  Rh6 Rh 0.50000 0.25000 0.75000 1.00000
  Rh7 Rh 0.00000 0.00000 0.00000 1.00000
Get direct link