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Sr3RhO5

Alexandria ALEX

Alex-ID: agm003565993 · Space group: I4/mcm (#140)

Basic Information

Formula
Sr3RhO5
Alex-ID
agm003565993
Elements
3
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
285.97
ų
Cell a
6.8465
Å
Cell b
6.8465
Å
Cell c
7.7883
Å
α angle
116.07
°
β angle
116.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3RhO5
Sr
6.00 · 33.3%
Rh
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2097
eV/atom
Formation energy
-2.3270
eV/atom
Corrected total energy
-116.3076
eV
Raw total energy
-109.2847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0190
eV
DOS at Fermi level
7.2427
Total magnetisation
2.0864
μB

Additional Information

Prototype ID

AB3C5_23_spg140

Decomposition

Sr2RhO4 Sr4RhO6

Computed at

2022-03-25 03:22:28.880199

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: agm003565993).

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
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003565993
data_agm003565993
_cell_length_a     6.84645
_cell_length_b     6.84645
_cell_length_c     7.78830
_cell_angle_alpha  116.07419
_cell_angle_beta   116.07419
_cell_angle_gamma  90.00000
_cell_volume       285.97153
_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 0.67591 0.17591 1.00000 1.00000
  Sr2 Sr 0.32409 0.82409 0.00000 1.00000
  Sr3 Sr 0.82409 0.67591 1.00000 1.00000
  Sr4 Sr 0.17591 0.32409 0.00000 1.00000
  Sr5 Sr 0.25000 0.25000 0.50000 1.00000
  Sr6 Sr 0.75000 0.75000 0.50000 1.00000
  Rh1 Rh 0.75000 0.25000 0.50000 1.00000
  Rh2 Rh 0.25000 0.75000 0.50000 1.00000
  O1 O 0.00085 0.50085 0.72343 1.00000
  O2 O 0.72258 0.22258 0.72343 1.00000
  O3 O 0.22258 0.00085 0.72343 1.00000
  O4 O 0.50085 0.72258 0.72343 1.00000
  O5 O 0.99915 0.49915 0.27657 1.00000
  O6 O 0.27742 0.77742 0.27657 1.00000
  O7 O 0.77742 0.99915 0.27657 1.00000
  O8 O 0.49915 0.27742 0.27657 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
  O10 O 0.00000 0.00000 0.00000 1.00000
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