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Sc3Si8Rh3

Alexandria ALEX

Alex-ID: agm005686233 · Space group: C2/m (#12)

Basic Information

Formula
Sc3Si8Rh3
Alex-ID
agm005686233
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
217.20
ų
Cell a
4.0923
Å
Cell b
7.4937
Å
Cell c
8.2366
Å
α angle
64.73
°
β angle
75.62
°
γ angle
74.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Si8Rh3
Sc
3.00 · 21.4%
Si
8.00 · 57.1%
Rh
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1397
eV/atom
Formation energy
-0.6504
eV/atom
Corrected total energy
-93.5386
eV
Raw total energy
-93.5386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0169
eV
DOS at Fermi level
5.1261
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

ScSi2Rh Si

Computed at

2023-06-29 11:31:01.598813

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: agm005686233).

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 agm005686233
data_agm005686233
_cell_length_a     4.09229
_cell_length_b     7.49372
_cell_length_c     8.23664
_cell_angle_alpha  64.72934
_cell_angle_beta   75.61597
_cell_angle_gamma  74.15428
_cell_volume       217.19811
_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 0.29988 0.75865 0.64159 1.00000
  Sc2 Sc 0.70012 0.24135 0.35841 1.00000
  Sc3 Sc 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.11589 0.14286 0.62535 1.00000
  Si2 Si 0.88411 0.85714 0.37465 1.00000
  Si3 Si 0.86641 0.42921 0.83797 1.00000
  Si4 Si 0.13359 0.57079 0.16203 1.00000
  Si5 Si 0.51524 0.67526 0.29426 1.00000
  Si6 Si 0.48476 0.32474 0.70574 1.00000
  Si7 Si 0.35920 0.02933 0.25226 1.00000
  Si8 Si 0.64080 0.97067 0.74774 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Rh2 Rh 0.67685 0.65799 0.98830 1.00000
  Rh3 Rh 0.32315 0.34201 0.01170 1.00000
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