NdSi3Ir5
Alexandria ALEXAlex-ID: agm012679639 · Space group: P6_3/m (#176)
Basic Information
Formula
NdSi3Ir5
Alex-ID
agm012679639
Elements
3
Sites
54
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
844.27
ų
Cell a
15.6757
Å
Cell b
15.6757
Å
Cell c
3.9673
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NdSi3Ir5
Nd
6.00 · 11.1%
Si
18.00 · 33.3%
Ir
30.00 · 55.6%
Energy & Stability
Energy above hull
0.0189
eV/atom
Formation energy
-0.8377
eV/atom
Corrected total energy
-437.3161
eV
Raw total energy
-437.3161
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.5677
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C5_38_spg176
Decomposition
Nd6Si19Ir30 NdIr3 Ir
Computed at
2024-12-23 16:03:32
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: agm012679639).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm012679639
data_agm012679639
_cell_length_a 15.67567
_cell_length_b 15.67567
_cell_length_c 3.96733
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 844.27040
_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
Nd1 Nd 0.09951 0.70496 0.75000 1.00000
Nd2 Nd 0.39454 0.09951 0.25000 1.00000
Nd3 Nd 0.70496 0.60546 0.25000 1.00000
Nd4 Nd 0.29504 0.39454 0.75000 1.00000
Nd5 Nd 0.60546 0.90049 0.75000 1.00000
Nd6 Nd 0.90049 0.29504 0.25000 1.00000
Si1 Si 0.23908 0.68165 0.25000 1.00000
Si2 Si 0.55743 0.23908 0.75000 1.00000
Si3 Si 0.68165 0.44257 0.75000 1.00000
Si4 Si 0.31835 0.55743 0.25000 1.00000
Si5 Si 0.44257 0.76092 0.25000 1.00000
Si6 Si 0.76092 0.31835 0.75000 1.00000
Si7 Si 0.86697 0.74812 0.75000 1.00000
Si8 Si 0.13303 0.25188 0.25000 1.00000
Si9 Si 0.74812 0.88115 0.25000 1.00000
Si10 Si 0.88115 0.13303 0.75000 1.00000
Si11 Si 0.06067 0.43018 0.75000 1.00000
Si12 Si 0.63049 0.06067 0.25000 1.00000
Si13 Si 0.43018 0.36951 0.25000 1.00000
Si14 Si 0.56982 0.63049 0.75000 1.00000
Si15 Si 0.36951 0.93933 0.75000 1.00000
Si16 Si 0.93933 0.56982 0.25000 1.00000
Si17 Si 0.11885 0.86697 0.25000 1.00000
Si18 Si 0.25188 0.11885 0.75000 1.00000
Ir1 Ir 0.07471 0.53822 0.25000 1.00000
Ir2 Ir 0.58663 0.73814 0.25000 1.00000
Ir3 Ir 0.15151 0.41337 0.25000 1.00000
Ir4 Ir 0.84849 0.58663 0.75000 1.00000
Ir5 Ir 0.41337 0.26186 0.75000 1.00000
Ir6 Ir 0.73814 0.15151 0.75000 1.00000
Ir7 Ir 0.77717 0.42962 0.25000 1.00000
Ir8 Ir 0.34754 0.77717 0.75000 1.00000
Ir9 Ir 0.42962 0.65246 0.75000 1.00000
Ir10 Ir 0.57038 0.34754 0.25000 1.00000
Ir11 Ir 0.65246 0.22283 0.25000 1.00000
Ir12 Ir 0.22283 0.57038 0.75000 1.00000
Ir13 Ir 0.97728 0.10845 0.25000 1.00000
Ir14 Ir 0.86882 0.97728 0.75000 1.00000
Ir15 Ir 0.10845 0.13118 0.75000 1.00000
Ir16 Ir 0.89155 0.86882 0.25000 1.00000
Ir17 Ir 0.13118 0.02272 0.25000 1.00000
Ir18 Ir 0.02272 0.89155 0.75000 1.00000
Ir19 Ir 0.53822 0.46351 0.75000 1.00000
Ir20 Ir 0.46178 0.53649 0.25000 1.00000
Ir21 Ir 0.46351 0.92529 0.25000 1.00000
Ir22 Ir 0.92529 0.46178 0.75000 1.00000
Ir23 Ir 0.22200 0.95391 0.75000 1.00000
Ir24 Ir 0.26809 0.22200 0.25000 1.00000
Ir25 Ir 0.95391 0.73191 0.25000 1.00000
Ir26 Ir 0.04609 0.26809 0.75000 1.00000
Ir27 Ir 0.73191 0.77800 0.75000 1.00000
Ir28 Ir 0.77800 0.04609 0.25000 1.00000
Ir29 Ir 0.26186 0.84849 0.25000 1.00000
Ir30 Ir 0.53649 0.07471 0.75000 1.00000
