Np6Si19Ir30
Alexandria ALEXAlex-ID: agm009587653 · Space group: P-3 (#147)
Basic Information
Formula
Np6Si19Ir30
Alex-ID
agm009587653
Elements
3
Sites
55
Space group
P-3 (#147)
Crystal system
trigonal
Volume
843.85
ų
Cell a
15.8258
Å
Cell b
15.8258
Å
Cell c
3.8905
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Np6Si19Ir30
Np
6.00 · 10.9%
Si
19.00 · 34.5%
Ir
30.00 · 54.5%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.7188
eV/atom
Corrected total energy
-486.0432
eV
Raw total energy
-486.0433
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
73.0252
Total magnetisation
20.0690
μB
Additional Information
Prototype ID
A6B19C30_0_spg143
Decomposition
Np6Si19Ir30
Computed at
2024-09-13 13:03:29.147984
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: agm009587653).
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 agm009587653
data_agm009587653
_cell_length_a 15.82581
_cell_length_b 15.82581
_cell_length_c 3.89046
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 843.84643
_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 0.09919 0.39575 0.24509 1.00000
Np2 Np 0.29656 0.90081 0.24509 1.00000
Np3 Np 0.60425 0.70344 0.24509 1.00000
Np4 Np 0.90085 0.60432 0.74323 1.00000
Np5 Np 0.70347 0.09915 0.74323 1.00000
Np6 Np 0.39568 0.29653 0.74323 1.00000
Si1 Si 0.86273 0.12005 0.24290 1.00000
Si2 Si 0.25732 0.13727 0.24290 1.00000
Si3 Si 0.87995 0.74268 0.24290 1.00000
Si4 Si 0.13727 0.87999 0.74542 1.00000
Si5 Si 0.74272 0.86273 0.74542 1.00000
Si6 Si 0.12001 0.25728 0.74542 1.00000
Si7 Si 0.68182 0.23854 0.24374 1.00000
Si8 Si 0.55672 0.31818 0.24374 1.00000
Si9 Si 0.76146 0.44328 0.24374 1.00000
Si10 Si 0.31824 0.76147 0.74461 1.00000
Si11 Si 0.44323 0.68176 0.74461 1.00000
Si12 Si 0.23853 0.55677 0.74461 1.00000
Si13 Si 0.06040 0.62812 0.24367 1.00000
Si14 Si 0.56772 0.93960 0.24367 1.00000
Si15 Si 0.37188 0.43228 0.24367 1.00000
Si16 Si 0.93966 0.37199 0.74468 1.00000
Si17 Si 0.43233 0.06034 0.74468 1.00000
Si18 Si 0.62801 0.56767 0.74468 1.00000
Si19 Si 0.00000 0.00000 0.49293 1.00000
Ir1 Ir 0.84544 0.26186 0.24479 1.00000
Ir2 Ir 0.41642 0.15456 0.24479 1.00000
Ir3 Ir 0.73814 0.58358 0.24479 1.00000
Ir4 Ir 0.15462 0.73823 0.74354 1.00000
Ir5 Ir 0.58361 0.84538 0.74354 1.00000
Ir6 Ir 0.26177 0.41639 0.74354 1.00000
Ir7 Ir 0.92473 0.46466 0.24420 1.00000
Ir8 Ir 0.53992 0.07527 0.24420 1.00000
Ir9 Ir 0.53534 0.46008 0.24420 1.00000
Ir10 Ir 0.07530 0.53546 0.74414 1.00000
Ir11 Ir 0.46017 0.92470 0.74414 1.00000
Ir12 Ir 0.46454 0.53983 0.74414 1.00000
Ir13 Ir 0.23031 0.27505 0.24214 1.00000
Ir14 Ir 0.04474 0.76969 0.24214 1.00000
Ir15 Ir 0.72495 0.95526 0.24214 1.00000
Ir16 Ir 0.76965 0.72490 0.74618 1.00000
Ir17 Ir 0.95525 0.23035 0.74618 1.00000
Ir18 Ir 0.27510 0.04475 0.74618 1.00000
Ir19 Ir 0.02851 0.15276 0.24729 1.00000
Ir20 Ir 0.12425 0.97149 0.24729 1.00000
Ir21 Ir 0.84724 0.87575 0.24729 1.00000
Ir22 Ir 0.97148 0.84730 0.74100 1.00000
Ir23 Ir 0.87582 0.02852 0.74100 1.00000
Ir24 Ir 0.15270 0.12418 0.74100 1.00000
Ir25 Ir 0.34862 0.57190 0.24457 1.00000
Ir26 Ir 0.22328 0.65138 0.24457 1.00000
Ir27 Ir 0.42810 0.77672 0.24457 1.00000
Ir28 Ir 0.65128 0.42804 0.74377 1.00000
Ir29 Ir 0.77676 0.34872 0.74377 1.00000
Ir30 Ir 0.57196 0.22324 0.74377 1.00000
