Y6Si19Rh30
Alexandria ALEXAlex-ID: agm009574121 · Space group: P-6 (#174)
Basic Information
Formula
Y6Si19Rh30
Alex-ID
agm009574121
Elements
3
Sites
55
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
829.27
ų
Cell a
15.7509
Å
Cell b
15.7509
Å
Cell c
3.8597
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Y6Si19Rh30
Y
6.00 · 10.9%
Si
19.00 · 34.5%
Rh
30.00 · 54.5%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.0174
eV/atom
Corrected total energy
-418.3146
eV
Raw total energy
-418.3146
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0376
eV
DOS at Fermi level
21.9374
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A6B19C30_0_spg143
Decomposition
Y6Si19Rh30
Computed at
2024-11-01 08:54:06.506447
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: agm009574121).
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 agm009574121
data_agm009574121
_cell_length_a 15.75092
_cell_length_b 15.75092
_cell_length_c 3.85970
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 829.27086
_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
Y1 Y 0.39661 0.29670 0.24865 1.00000
Y2 Y 0.90009 0.60339 0.24865 1.00000
Y3 Y 0.70330 0.09991 0.24865 1.00000
Y4 Y 0.60490 0.70488 0.74867 1.00000
Y5 Y 0.09998 0.39510 0.74867 1.00000
Y6 Y 0.29512 0.90002 0.74867 1.00000
Si1 Si 0.12042 0.25424 0.24869 1.00000
Si2 Si 0.13382 0.87958 0.24869 1.00000
Si3 Si 0.74576 0.86618 0.24869 1.00000
Si4 Si 0.87837 0.74514 0.74868 1.00000
Si5 Si 0.86677 0.12163 0.74868 1.00000
Si6 Si 0.25486 0.13323 0.74868 1.00000
Si7 Si 0.24014 0.55879 0.24861 1.00000
Si8 Si 0.31865 0.75986 0.24861 1.00000
Si9 Si 0.44121 0.68135 0.24861 1.00000
Si10 Si 0.75995 0.44152 0.74862 1.00000
Si11 Si 0.68158 0.24005 0.74862 1.00000
Si12 Si 0.55848 0.31842 0.74862 1.00000
Si13 Si 0.62824 0.56587 0.24863 1.00000
Si14 Si 0.93763 0.37176 0.24863 1.00000
Si15 Si 0.43413 0.06237 0.24863 1.00000
Si16 Si 0.37111 0.43402 0.74863 1.00000
Si17 Si 0.06291 0.62889 0.74863 1.00000
Si18 Si 0.56598 0.93709 0.74863 1.00000
Si19 Si 0.00000 0.00000 0.24970 1.00000
Rh1 Rh 0.26188 0.41679 0.24863 1.00000
Rh2 Rh 0.15491 0.73812 0.24863 1.00000
Rh3 Rh 0.58321 0.84509 0.24863 1.00000
Rh4 Rh 0.73710 0.58414 0.74863 1.00000
Rh5 Rh 0.84704 0.26290 0.74863 1.00000
Rh6 Rh 0.41586 0.15296 0.74863 1.00000
Rh7 Rh 0.46394 0.53931 0.24859 1.00000
Rh8 Rh 0.07537 0.53606 0.24859 1.00000
Rh9 Rh 0.46069 0.92463 0.24859 1.00000
Rh10 Rh 0.53604 0.46111 0.74858 1.00000
Rh11 Rh 0.92507 0.46396 0.74858 1.00000
Rh12 Rh 0.53889 0.07493 0.74858 1.00000
Rh13 Rh 0.27298 0.04221 0.24865 1.00000
Rh14 Rh 0.76924 0.72702 0.24865 1.00000
Rh15 Rh 0.95779 0.23076 0.24865 1.00000
Rh16 Rh 0.72488 0.95418 0.74867 1.00000
Rh17 Rh 0.22930 0.27512 0.74867 1.00000
Rh18 Rh 0.04582 0.77070 0.74867 1.00000
Rh19 Rh 0.15956 0.12822 0.24868 1.00000
Rh20 Rh 0.96867 0.84044 0.24868 1.00000
Rh21 Rh 0.87178 0.03133 0.24868 1.00000
Rh22 Rh 0.86072 0.88749 0.74865 1.00000
Rh23 Rh 0.02678 0.13928 0.74865 1.00000
Rh24 Rh 0.11251 0.97322 0.74865 1.00000
Rh25 Rh 0.57221 0.22360 0.24860 1.00000
Rh26 Rh 0.65140 0.42779 0.24860 1.00000
Rh27 Rh 0.77640 0.34860 0.24860 1.00000
Rh28 Rh 0.42752 0.77634 0.74859 1.00000
Rh29 Rh 0.34882 0.57248 0.74859 1.00000
Rh30 Rh 0.22366 0.65118 0.74859 1.00000
