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Sc4RuRh3

Alexandria ALEX

Alex-ID: agm034409495 · Space group: R-3m (#166)

Basic Information

Formula
Sc4RuRh3
Alex-ID
agm034409495
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
133.74
ų
Cell a
7.8828
Å
Cell b
7.8828
Å
Cell c
7.8828
Å
α angle
33.62
°
β angle
33.62
°
γ angle
33.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4RuRh3
Sc
4.00 · 50.0%
Ru
1.00 · 12.5%
Rh
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-0.9278
eV/atom
Corrected total energy
-64.0783
eV
Raw total energy
-64.0783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5196
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_410_spg12

Decomposition

Sc4RuRh3

Computed at

2025-01-01 05:17:26

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: agm034409495).

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 agm034409495
data_agm034409495
_cell_length_a     7.88284
_cell_length_b     7.88284
_cell_length_c     7.88284
_cell_angle_alpha  33.61530
_cell_angle_beta   33.61530
_cell_angle_gamma  33.61530
_cell_volume       133.73534
_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 0.62595 0.62595 0.62595 1.00000
  Sc2 Sc 0.12404 0.12404 0.12404 1.00000
  Sc3 Sc 0.87596 0.87596 0.87596 1.00000
  Sc4 Sc 0.37405 0.37405 0.37405 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.24950 0.24950 0.24950 1.00000
  Rh2 Rh 0.75050 0.75050 0.75050 1.00000
  Rh3 Rh 0.50000 0.50000 0.50000 1.00000
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