Sr6Sb19Ru30
Alexandria ALEXAlex-ID: agm009609358 · Space group: P-3 (#147)
Basic Information
Formula
Sr6Sb19Ru30
Alex-ID
agm009609358
Elements
3
Sites
55
Space group
P-3 (#147)
Crystal system
trigonal
Volume
1,054.00
ų
Cell a
16.9892
Å
Cell b
16.9892
Å
Cell c
4.2166
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr6Sb19Ru30
Sr
6.00 · 10.9%
Sb
19.00 · 34.5%
Ru
30.00 · 54.5%
Energy & Stability
Energy above hull
0.1694
eV/atom
Formation energy
-0.1321
eV/atom
Corrected total energy
-374.0037
eV
Raw total energy
-374.0037
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
49.1033
Total magnetisation
0.0002
μB
Additional Information
Prototype ID
A6B19C30_0_spg143
Decomposition
Sb2Ru SrSb Ru
Computed at
2024-07-13 21:12:24.500664
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: agm009609358).
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 agm009609358
data_agm009609358
_cell_length_a 16.98920
_cell_length_b 16.98920
_cell_length_c 4.21663
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1054.00301
_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
Sr1 Sr 0.29564 0.90166 0.75151 1.00000
Sr2 Sr 0.09834 0.39398 0.75151 1.00000
Sr3 Sr 0.60602 0.70436 0.75151 1.00000
Sr4 Sr 0.70436 0.09834 0.24849 1.00000
Sr5 Sr 0.90166 0.60602 0.24849 1.00000
Sr6 Sr 0.39398 0.29564 0.24849 1.00000
Sb1 Sb 0.68192 0.23338 0.74898 1.00000
Sb2 Sb 0.76662 0.44854 0.74898 1.00000
Sb3 Sb 0.55146 0.31808 0.74898 1.00000
Sb4 Sb 0.31808 0.76662 0.25102 1.00000
Sb5 Sb 0.23338 0.55146 0.25102 1.00000
Sb6 Sb 0.44854 0.68192 0.25102 1.00000
Sb7 Sb 0.88042 0.74490 0.74290 1.00000
Sb8 Sb 0.25510 0.13552 0.74290 1.00000
Sb9 Sb 0.86448 0.11958 0.74290 1.00000
Sb10 Sb 0.11958 0.25510 0.25710 1.00000
Sb11 Sb 0.74490 0.86448 0.25710 1.00000
Sb12 Sb 0.13552 0.88042 0.25710 1.00000
Sb13 Sb 0.06477 0.62992 0.74849 1.00000
Sb14 Sb 0.37008 0.43485 0.74849 1.00000
Sb15 Sb 0.56515 0.93523 0.74849 1.00000
Sb16 Sb 0.93523 0.37008 0.25151 1.00000
Sb17 Sb 0.62992 0.56515 0.25151 1.00000
Sb18 Sb 0.43485 0.06477 0.25151 1.00000
Sb19 Sb 0.00000 0.00000 0.50000 1.00000
Ru1 Ru 0.53360 0.07301 0.75099 1.00000
Ru2 Ru 0.92699 0.46059 0.75099 1.00000
Ru3 Ru 0.53941 0.46640 0.75099 1.00000
Ru4 Ru 0.46640 0.92699 0.24901 1.00000
Ru5 Ru 0.07301 0.53941 0.24901 1.00000
Ru6 Ru 0.46059 0.53360 0.24901 1.00000
Ru7 Ru 0.11798 0.96718 0.75548 1.00000
Ru8 Ru 0.03282 0.15079 0.75548 1.00000
Ru9 Ru 0.84921 0.88202 0.75548 1.00000
Ru10 Ru 0.88202 0.03282 0.24452 1.00000
Ru11 Ru 0.96718 0.84921 0.24452 1.00000
Ru12 Ru 0.15079 0.11798 0.24452 1.00000
Ru13 Ru 0.73235 0.58337 0.75164 1.00000
Ru14 Ru 0.41663 0.14898 0.75164 1.00000
Ru15 Ru 0.85102 0.26765 0.75164 1.00000
Ru16 Ru 0.26765 0.41663 0.24836 1.00000
Ru17 Ru 0.58337 0.85102 0.24836 1.00000
Ru18 Ru 0.14898 0.73235 0.24836 1.00000
Ru19 Ru 0.42403 0.77139 0.75097 1.00000
Ru20 Ru 0.22861 0.65264 0.75097 1.00000
Ru21 Ru 0.34736 0.57597 0.75097 1.00000
Ru22 Ru 0.57597 0.22861 0.24903 1.00000
Ru23 Ru 0.77139 0.34736 0.24903 1.00000
Ru24 Ru 0.65264 0.42403 0.24903 1.00000
Ru25 Ru 0.05058 0.77827 0.75819 1.00000
Ru26 Ru 0.22173 0.27231 0.75819 1.00000
Ru27 Ru 0.72769 0.94942 0.75819 1.00000
Ru28 Ru 0.94942 0.22173 0.24181 1.00000
Ru29 Ru 0.77827 0.72769 0.24181 1.00000
Ru30 Ru 0.27231 0.05058 0.24181 1.00000
