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Sc2Rh3O8

Alexandria ALEX

Alex-ID: agm005645078 · Space group: C2/m (#12)

Basic Information

Formula
Sc2Rh3O8
Alex-ID
agm005645078
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.69
ų
Cell a
5.3244
Å
Cell b
5.8818
Å
Cell c
5.8818
Å
α angle
61.92
°
β angle
79.33
°
γ angle
79.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Rh3O8
Sc
2.00 · 15.4%
Rh
3.00 · 23.1%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0785
eV/atom
Formation energy
-2.1534
eV/atom
Corrected total energy
-102.3768
eV
Raw total energy
-96.7585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7349
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_40_spg12

Decomposition

RhO2 Sc2O3 Rh

Computed at

2023-06-16 04:22:01.646663

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: agm005645078).

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 agm005645078
data_agm005645078
_cell_length_a     5.32441
_cell_length_b     5.88185
_cell_length_c     5.88185
_cell_angle_alpha  61.92153
_cell_angle_beta   79.33444
_cell_angle_gamma  79.33443
_cell_volume       158.69344
_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
  Sc1 Sc 0.39931 0.70876 0.70876 1.00000
  Sc2 Sc 0.60069 0.29124 0.29124 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.74583 0.25417 1.00000
  Rh3 Rh 1.00000 0.25417 0.74583 1.00000
  O1 O 0.87492 0.39211 0.39211 1.00000
  O2 O 0.12508 0.60789 0.60789 1.00000
  O3 O 0.87521 0.90307 0.90307 1.00000
  O4 O 0.12479 0.09693 0.09693 1.00000
  O5 O 0.63418 0.35506 0.89280 1.00000
  O6 O 0.63418 0.89280 0.35506 1.00000
  O7 O 0.36582 0.10720 0.64494 1.00000
  O8 O 0.36582 0.64494 0.10720 1.00000
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