Sr6Sb19Rh30
Alexandria ALEXAlex-ID: agm009609396 · Space group: P-3 (#147)
Basic Information
Formula
Sr6Sb19Rh30
Alex-ID
agm009609396
Elements
3
Sites
55
Space group
P-3 (#147)
Crystal system
trigonal
Volume
1,059.20
ų
Cell a
17.1876
Å
Cell b
17.1876
Å
Cell c
4.1401
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr6Sb19Rh30
Sr
6.00 · 10.9%
Sb
19.00 · 34.5%
Rh
30.00 · 54.5%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.5858
eV/atom
Corrected total energy
-341.2253
eV
Raw total energy
-341.2253
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
34.5410
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A6B19C30_0_spg143
Decomposition
Sr6Sb19Rh30
Computed at
2024-09-13 12:57:28.201729
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: agm009609396).
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 agm009609396
data_agm009609396
_cell_length_a 17.18761
_cell_length_b 17.18761
_cell_length_c 4.14015
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1059.19812
_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 0.90460 0.60822 0.75127 1.00000
Sr2 Sr 0.39178 0.29638 0.75127 1.00000
Sr3 Sr 0.70362 0.09540 0.75127 1.00000
Sr4 Sr 0.09540 0.39178 0.24873 1.00000
Sr5 Sr 0.60822 0.70362 0.24873 1.00000
Sr6 Sr 0.29638 0.90460 0.24873 1.00000
Sb1 Sb 0.23259 0.54986 0.74809 1.00000
Sb2 Sb 0.45014 0.68273 0.74809 1.00000
Sb3 Sb 0.31727 0.76741 0.74809 1.00000
Sb4 Sb 0.76741 0.45014 0.25191 1.00000
Sb5 Sb 0.54986 0.31727 0.25191 1.00000
Sb6 Sb 0.68273 0.23259 0.25191 1.00000
Sb7 Sb 0.74518 0.86329 0.74693 1.00000
Sb8 Sb 0.13671 0.88190 0.74693 1.00000
Sb9 Sb 0.11810 0.25482 0.74693 1.00000
Sb10 Sb 0.25482 0.13671 0.25307 1.00000
Sb11 Sb 0.86329 0.11810 0.25307 1.00000
Sb12 Sb 0.88190 0.74518 0.25307 1.00000
Sb13 Sb 0.62946 0.56552 0.75091 1.00000
Sb14 Sb 0.43448 0.06394 0.75091 1.00000
Sb15 Sb 0.93606 0.37054 0.75091 1.00000
Sb16 Sb 0.37054 0.43448 0.24909 1.00000
Sb17 Sb 0.56552 0.93606 0.24909 1.00000
Sb18 Sb 0.06394 0.62946 0.24909 1.00000
Sb19 Sb 0.00000 0.00000 0.50000 1.00000
Rh1 Rh 0.07342 0.53717 0.74939 1.00000
Rh2 Rh 0.46283 0.53625 0.74939 1.00000
Rh3 Rh 0.46375 0.92658 0.74939 1.00000
Rh4 Rh 0.92658 0.46283 0.25061 1.00000
Rh5 Rh 0.53717 0.46375 0.25061 1.00000
Rh6 Rh 0.53625 0.07342 0.25061 1.00000
Rh7 Rh 0.97196 0.84881 0.75523 1.00000
Rh8 Rh 0.15119 0.12315 0.75523 1.00000
Rh9 Rh 0.87685 0.02804 0.75523 1.00000
Rh10 Rh 0.02804 0.15119 0.24477 1.00000
Rh11 Rh 0.84881 0.87685 0.24477 1.00000
Rh12 Rh 0.12315 0.97196 0.24477 1.00000
Rh13 Rh 0.58455 0.84915 0.74797 1.00000
Rh14 Rh 0.15085 0.73539 0.74797 1.00000
Rh15 Rh 0.26461 0.41545 0.74797 1.00000
Rh16 Rh 0.41545 0.15085 0.25203 1.00000
Rh17 Rh 0.84915 0.26461 0.25203 1.00000
Rh18 Rh 0.73539 0.58455 0.25203 1.00000
Rh19 Rh 0.77276 0.34768 0.75241 1.00000
Rh20 Rh 0.65232 0.42508 0.75241 1.00000
Rh21 Rh 0.57492 0.22724 0.75241 1.00000
Rh22 Rh 0.22724 0.65232 0.24759 1.00000
Rh23 Rh 0.34768 0.57492 0.24759 1.00000
Rh24 Rh 0.42508 0.77276 0.24759 1.00000
Rh25 Rh 0.77469 0.72536 0.75207 1.00000
Rh26 Rh 0.27464 0.04933 0.75207 1.00000
Rh27 Rh 0.95067 0.22531 0.75207 1.00000
Rh28 Rh 0.22531 0.27464 0.24793 1.00000
Rh29 Rh 0.72536 0.95067 0.24793 1.00000
Rh30 Rh 0.04933 0.77469 0.24793 1.00000
