Sr6(RhO3)5
Alexandria ALEXAlex-ID: agm005238045 · Space group: R32 (#155)
Basic Information
Formula
Sr6(RhO3)5
Alex-ID
agm005238045
Elements
3
Sites
104
Space group
R32 (#155)
Crystal system
trigonal
Volume
1,467.32
ų
Cell a
12.1201
Å
Cell b
12.1201
Å
Cell c
12.1201
Å
α angle
107.37
°
β angle
107.37
°
γ angle
107.37
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr6(RhO3)5
Sr
24.00 · 23.1%
Rh
20.00 · 19.2%
O
60.00 · 57.7%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.1603
eV/atom
Corrected total energy
-709.7383
eV
Raw total energy
-667.6010
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
38.9147
Total magnetisation
6.6299
μB
Additional Information
Prototype ID
A5B6C15_1_spg155
Decomposition
Sr6(RhO3)5
Computed at
2023-05-02 09:51:36.566728
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: agm005238045).
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 agm005238045
data_agm005238045
_cell_length_a 12.12008
_cell_length_b 12.12008
_cell_length_c 12.12008
_cell_angle_alpha 107.37444
_cell_angle_beta 107.37444
_cell_angle_gamma 107.37444
_cell_volume 1467.32099
_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 0.00000 0.65747 0.34253 1.00000
Sr2 Sr 0.67626 0.00266 0.82374 1.00000
Sr3 Sr 0.00000 0.15814 0.84186 1.00000
Sr4 Sr 0.82374 0.67626 0.00266 1.00000
Sr5 Sr 0.17637 0.50000 0.82363 1.00000
Sr6 Sr 0.65903 0.83608 0.49857 1.00000
Sr7 Sr 0.50143 0.16392 0.34097 1.00000
Sr8 Sr 0.84186 1.00000 0.15814 1.00000
Sr9 Sr 0.16392 0.34097 0.50143 1.00000
Sr10 Sr 0.82363 0.17637 0.50000 1.00000
Sr11 Sr 0.50000 0.32336 0.67664 1.00000
Sr12 Sr 0.17626 0.99734 0.32374 1.00000
Sr13 Sr 0.32374 0.17626 0.99734 1.00000
Sr14 Sr 0.65747 0.34253 0.00000 1.00000
Sr15 Sr 0.50000 0.82363 0.17637 1.00000
Sr16 Sr 0.83608 0.49857 0.65903 1.00000
Sr17 Sr 0.99734 0.32374 0.17626 1.00000
Sr18 Sr 0.34097 0.50143 0.16392 1.00000
Sr19 Sr 0.49857 0.65903 0.83608 1.00000
Sr20 Sr 0.15814 0.84186 0.00000 1.00000
Sr21 Sr 0.34253 1.00000 0.65747 1.00000
Sr22 Sr 0.32336 0.67664 0.50000 1.00000
Sr23 Sr 0.00266 0.82374 0.67626 1.00000
Sr24 Sr 0.67664 0.50000 0.32336 1.00000
Rh1 Rh 0.40263 0.40425 0.90460 1.00000
Rh2 Rh 0.09540 0.59575 0.59737 1.00000
Rh3 Rh 0.29216 0.29216 0.29216 1.00000
Rh4 Rh 0.70690 0.20741 0.20765 1.00000
Rh5 Rh 0.00019 0.99981 0.50000 1.00000
Rh6 Rh 0.90460 0.40263 0.40425 1.00000
Rh7 Rh 0.20765 0.70690 0.20741 1.00000
Rh8 Rh 0.79235 0.79259 0.29310 1.00000
Rh9 Rh 0.20741 0.20765 0.70690 1.00000
Rh10 Rh 0.29310 0.79235 0.79259 1.00000
Rh11 Rh 0.40425 0.90460 0.40263 1.00000
Rh12 Rh 0.70784 0.70784 0.70784 1.00000
Rh13 Rh 0.99981 0.50000 0.00019 1.00000
Rh14 Rh 0.50000 0.00019 0.99981 1.00000
Rh15 Rh 0.09617 0.09617 0.09617 1.00000
Rh16 Rh 0.59737 0.09540 0.59575 1.00000
Rh17 Rh 0.90383 0.90383 0.90383 1.00000
Rh18 Rh 0.50000 0.50000 0.50000 1.00000
Rh19 Rh 0.59575 0.59737 0.09540 1.00000
Rh20 Rh 0.79259 0.29310 0.79235 1.00000
O1 O 0.45590 0.92000 0.80821 1.00000
O2 O 0.77941 0.61481 0.18227 1.00000
O3 O 0.31833 0.38782 0.72393 1.00000
O4 O 0.95502 0.91916 0.30757 1.00000
O5 O 0.27140 0.10641 0.19701 1.00000
O6 O 0.08084 0.04498 0.69243 1.00000
O7 O 0.08597 0.49949 0.41928 1.00000
O8 O 0.68311 0.78085 0.11676 1.00000
O9 O 0.80821 0.45590 0.92000 1.00000
O10 O 0.19241 0.57910 0.04505 1.00000
O11 O 0.88324 0.21915 0.31689 1.00000
O12 O 0.78085 0.11676 0.68311 1.00000
O13 O 0.38519 0.22059 0.81773 1.00000
O14 O 0.72393 0.31833 0.38782 1.00000
O15 O 0.52003 0.66864 0.63198 1.00000
O16 O 0.30757 0.95502 0.91916 1.00000
O17 O 0.81773 0.38519 0.22059 1.00000
O18 O 0.08000 0.54410 0.19179 1.00000
O19 O 0.91916 0.30757 0.95502 1.00000
O20 O 0.00000 0.91719 0.08281 1.00000
O21 O 0.50051 0.91403 0.58072 1.00000
O22 O 0.08281 1.00000 0.91719 1.00000
O23 O 0.41928 0.08597 0.49949 1.00000
O24 O 0.33136 0.47997 0.36802 1.00000
O25 O 0.61481 0.18227 0.77941 1.00000
O26 O 0.54410 0.19179 0.08000 1.00000
O27 O 0.91719 0.08281 0.00000 1.00000
O28 O 0.19701 0.27140 0.10641 1.00000
O29 O 0.58072 0.50051 0.91403 1.00000
O30 O 0.21915 0.31689 0.88324 1.00000
O31 O 0.41697 0.58303 0.00000 1.00000
O32 O 0.42090 0.80759 0.95495 1.00000
O33 O 0.10641 0.19701 0.27140 1.00000
O34 O 0.57910 0.04505 0.19241 1.00000
O35 O 0.11676 0.68311 0.78085 1.00000
O36 O 0.19179 0.08000 0.54410 1.00000
O37 O 0.69243 0.08084 0.04498 1.00000
O38 O 0.58303 1.00000 0.41697 1.00000
O39 O 0.04498 0.69243 0.08084 1.00000
O40 O 0.72860 0.80299 0.89359 1.00000
O41 O 0.31689 0.88324 0.21915 1.00000
O42 O 0.36802 0.33136 0.47997 1.00000
O43 O 0.80299 0.89359 0.72860 1.00000
O44 O 0.61218 0.68167 0.27607 1.00000
O45 O 0.63198 0.52003 0.66864 1.00000
O46 O 0.92000 0.80821 0.45590 1.00000
O47 O 0.27607 0.61218 0.68167 1.00000
O48 O 0.49949 0.41928 0.08597 1.00000
O49 O 0.47997 0.36802 0.33136 1.00000
O50 O 0.68167 0.27607 0.61218 1.00000
O51 O 0.89359 0.72860 0.80299 1.00000
O52 O 0.91403 0.58072 0.50051 1.00000
O53 O 0.66864 0.63198 0.52003 1.00000
O54 O 0.00000 0.41697 0.58303 1.00000
O55 O 0.38782 0.72393 0.31833 1.00000
O56 O 0.95495 0.42090 0.80759 1.00000
O57 O 0.04505 0.19241 0.57910 1.00000
O58 O 0.18227 0.77941 0.61481 1.00000
O59 O 0.22059 0.81773 0.38519 1.00000
O60 O 0.80759 0.95495 0.42090 1.00000
