Navigation

HEAS Data Platform · Materials Science Database

NaNpRhS3

Alexandria ALEX

Alex-ID: agm002347656 · Space group: Cmcm (#63)

Basic Information

Formula
NaNpRhS3
Alex-ID
agm002347656
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
252.36
ų
Cell a
3.7331
Å
Cell b
6.9012
Å
Cell c
10.1750
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNpRhS3
Np
2.00 · 16.7%
Na
2.00 · 16.7%
S
6.00 · 50.0%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0730
eV/atom
Formation energy
-1.3436
eV/atom
Corrected total energy
-84.1108
eV
Raw total energy
-80.1301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0468
eV
DOS at Fermi level
15.6119
Total magnetisation
4.2237
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

Rh17S15 Np2S3 Na2NpS3 Rh

Computed at

2019-02-27 18:45:17

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: agm002347656).

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 agm002347656
data_agm002347656
_cell_length_a     3.73310
_cell_length_b     6.90121
_cell_length_c     10.17500
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.70109
_cell_volume       252.35658
_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 0.49999 1.00000
  Np2 Np 0.00000 0.00000 0.00001 1.00000
  Na1 Na 0.75417 0.50908 0.75000 1.00000
  Na2 Na 0.24584 0.49092 0.25000 1.00000
  S1 S 0.92331 0.84652 0.25000 1.00000
  S2 S 0.36400 0.72808 0.93860 1.00000
  S3 S 0.07669 0.15349 0.75000 1.00000
  S4 S 0.36400 0.72808 0.56140 1.00000
  S5 S 0.63600 0.27192 0.06141 1.00000
  S6 S 0.63600 0.27192 0.43859 1.00000
  Rh1 Rh 0.47193 0.94393 0.75000 1.00000
  Rh2 Rh 0.52807 0.05606 0.25000 1.00000
Get direct link