Navigation

HEAS Data Platform · Materials Science Database

NpSbRhS

Alexandria ALEX

Alex-ID: agm005204040 · Space group: P4/nmm (#129)

Basic Information

Formula
NpSbRhS
Alex-ID
agm005204040
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
169.10
ų
Cell a
4.4655
Å
Cell b
4.4655
Å
Cell c
8.4801
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpSbRhS
Np
2.00 · 25.0%
Sb
2.00 · 25.0%
Rh
2.00 · 25.0%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1773
eV/atom
Formation energy
-0.9225
eV/atom
Corrected total energy
-64.4640
eV
Raw total energy
-63.1371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
20.2009
Total magnetisation
8.2384
μB

Additional Information

Prototype ID

ABCD_1554_spg129

Decomposition

NpS SbRh

Computed at

2022-07-10 18:55:19.362458

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: agm005204040).

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 agm005204040
data_agm005204040
_cell_length_a     4.46548
_cell_length_b     4.46548
_cell_length_c     8.48007
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.09707
_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 0.67825 1.00000
  Np2 Np 0.00000 0.50000 0.32175 1.00000
  Sb1 Sb 0.00000 0.50000 0.83433 1.00000
  Sb2 Sb 0.50000 0.00000 0.16567 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  S1 S 0.00000 0.00000 0.50000 1.00000
  S2 S 0.50000 0.50000 0.50000 1.00000
Get direct link