Sr6(RhO3)5

Alexandria ALEX

Alex-ID: agm005237925 · Space group: R32 (#155)

Alexandria Database API

Basic Information

Formula

Sr6(RhO3)5

Alex-ID

agm005237925

Elements

Sites

Space group

R32 (#155)

Crystal system

trigonal

Volume

367.00

Å³

Cell a

7.1792

Cell b

7.1792

Cell c

7.1792

α angle

85.66

β angle

85.66

γ angle

85.66

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr6(RhO3)5

6.00 · 23.1%

5.00 · 19.2%

15.00 · 57.7%

Energy & Stability

Energy above hull

0.0009

eV/atom

Formation energy

-2.1594

eV/atom

Corrected total energy

-177.4107

Raw total energy

-166.8764

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

9.5640

Total magnetisation

1.8000

μB

Additional Information

Prototype ID

A5B6C15_0_spg1

Decomposition

Sr6(RhO3)5

Computed at

2022-12-12 23:55:42.506351

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: agm005237925).

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 agm005237925
data_agm005237925
_cell_length_a     7.17921
_cell_length_b     7.17921
_cell_length_c     7.17921
_cell_angle_alpha  85.66432
_cell_angle_beta   85.66432
_cell_angle_gamma  85.66433
_cell_volume       366.99923
_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 0.31728 0.68272 0.00000 1.00000
  Sr2 Sr 0.68272 0.00000 0.31728 1.00000
  Sr3 Sr 1.00000 0.31728 0.68272 1.00000
  Sr4 Sr 0.14600 0.85400 0.50000 1.00000
  Sr5 Sr 0.85400 0.50000 0.14600 1.00000
  Sr6 Sr 0.50000 0.14600 0.85400 1.00000
  Rh1 Rh 0.90322 0.90322 0.90322 1.00000
  Rh2 Rh 0.09678 0.09678 0.09678 1.00000
  Rh3 Rh 0.70683 0.70683 0.70683 1.00000
  Rh4 Rh 0.29317 0.29317 0.29317 1.00000
  Rh5 Rh 0.50000 0.50000 0.50000 1.00000
  O1 O 0.27030 0.56706 0.34604 1.00000
  O2 O 0.34604 0.27030 0.56706 1.00000
  O3 O 0.56706 0.34604 0.27030 1.00000
  O4 O 0.72970 0.65396 0.43294 1.00000
  O5 O 0.43294 0.72970 0.65396 1.00000
  O6 O 0.65396 0.43294 0.72970 1.00000
  O7 O 1.00000 0.83503 0.16497 1.00000
  O8 O 0.16497 0.00000 0.83503 1.00000
  O9 O 0.83503 0.16497 0.00000 1.00000
  O10 O 0.34839 0.01894 0.21156 1.00000
  O11 O 0.21156 0.34839 0.01894 1.00000
  O12 O 0.78844 0.98106 0.65161 1.00000
  O13 O 0.98106 0.65161 0.78844 1.00000
  O14 O 0.65161 0.78844 0.98106 1.00000
  O15 O 0.01894 0.21156 0.34839 1.00000

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