Np6As19Rh30
Alexandria ALEXAlex-ID: agm009607355 · Space group: P-3 (#147)
Basic Information
Formula
Np6As19Rh30
Alex-ID
agm009607355
Elements
3
Sites
55
Space group
P-3 (#147)
Crystal system
trigonal
Volume
893.60
ų
Cell a
16.2347
Å
Cell b
16.2347
Å
Cell c
3.9149
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Np6As19Rh30
Np
6.00 · 10.9%
As
19.00 · 34.5%
Rh
30.00 · 54.5%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.5584
eV/atom
Corrected total energy
-417.4127
eV
Raw total energy
-417.4127
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
79.1177
Total magnetisation
23.8410
μB
Additional Information
Prototype ID
A6B19C30_0_spg143
Decomposition
Np6As19Rh30
Computed at
2024-08-05 11:02:54.777694
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: agm009607355).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm009607355
data_agm009607355
_cell_length_a 16.23469
_cell_length_b 16.23469
_cell_length_c 3.91493
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 893.60035
_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 0.09700 0.70389 0.74960 1.00000
Np2 Np 0.60689 0.90300 0.74960 1.00000
Np3 Np 0.29611 0.39311 0.74960 1.00000
Np4 Np 0.90300 0.29611 0.25040 1.00000
Np5 Np 0.39311 0.09700 0.25040 1.00000
Np6 Np 0.70389 0.60689 0.25040 1.00000
As1 As 0.37154 0.93990 0.74922 1.00000
As2 As 0.56836 0.62846 0.74922 1.00000
As3 As 0.06010 0.43164 0.74922 1.00000
As4 As 0.62846 0.06010 0.25078 1.00000
As5 As 0.43164 0.37154 0.25078 1.00000
As6 As 0.93990 0.56836 0.25078 1.00000
As7 As 0.76920 0.31711 0.75056 1.00000
As8 As 0.54790 0.23080 0.75056 1.00000
As9 As 0.68289 0.45210 0.75056 1.00000
As10 As 0.23080 0.68289 0.24944 1.00000
As11 As 0.45210 0.76920 0.24944 1.00000
As12 As 0.31711 0.54790 0.24944 1.00000
As13 As 0.25713 0.11697 0.75044 1.00000
As14 As 0.85984 0.74287 0.75044 1.00000
As15 As 0.88303 0.14016 0.75044 1.00000
As16 As 0.74287 0.88303 0.24956 1.00000
As17 As 0.14016 0.25713 0.24956 1.00000
As18 As 0.11697 0.85984 0.24956 1.00000
As19 As 0.00000 0.00000 0.00000 1.00000
Rh1 Rh 0.22969 0.95369 0.74828 1.00000
Rh2 Rh 0.72400 0.77031 0.74828 1.00000
Rh3 Rh 0.04631 0.27600 0.74828 1.00000
Rh4 Rh 0.77031 0.04631 0.25172 1.00000
Rh5 Rh 0.27600 0.22969 0.25172 1.00000
Rh6 Rh 0.95369 0.72400 0.25172 1.00000
Rh7 Rh 0.22391 0.57254 0.74892 1.00000
Rh8 Rh 0.34863 0.77609 0.74892 1.00000
Rh9 Rh 0.42746 0.65137 0.74892 1.00000
Rh10 Rh 0.77609 0.42746 0.25108 1.00000
Rh11 Rh 0.65137 0.22391 0.25108 1.00000
Rh12 Rh 0.57254 0.34863 0.25108 1.00000
Rh13 Rh 0.92678 0.46217 0.75007 1.00000
Rh14 Rh 0.53539 0.07322 0.75007 1.00000
Rh15 Rh 0.53783 0.46461 0.75007 1.00000
Rh16 Rh 0.07322 0.53783 0.24993 1.00000
Rh17 Rh 0.46461 0.92678 0.24993 1.00000
Rh18 Rh 0.46217 0.53539 0.24993 1.00000
Rh19 Rh 0.02507 0.87424 0.74616 1.00000
Rh20 Rh 0.84917 0.97493 0.74616 1.00000
Rh21 Rh 0.12576 0.15083 0.74616 1.00000
Rh22 Rh 0.97493 0.12576 0.25384 1.00000
Rh23 Rh 0.15083 0.02507 0.25384 1.00000
Rh24 Rh 0.87424 0.84917 0.25384 1.00000
Rh25 Rh 0.41492 0.26195 0.75195 1.00000
Rh26 Rh 0.84703 0.58508 0.75195 1.00000
Rh27 Rh 0.73805 0.15297 0.75195 1.00000
Rh28 Rh 0.58508 0.73805 0.24805 1.00000
Rh29 Rh 0.15297 0.41492 0.24805 1.00000
Rh30 Rh 0.26195 0.84703 0.24805 1.00000
