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ScSi3Rh

Alexandria ALEX

Alex-ID: agm002186901 · Space group: Cmmm (#65)

Basic Information

Formula
ScSi3Rh
Alex-ID
agm002186901
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
166.67
ų
Cell a
3.9138
Å
Cell b
3.9212
Å
Cell c
11.0320
Å
α angle
100.13
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScSi3Rh
Sc
2.00 · 20.0%
Si
6.00 · 60.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0867
eV/atom
Formation energy
-0.6507
eV/atom
Corrected total energy
-66.4113
eV
Raw total energy
-66.4112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
4.3226
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_16_spg65

Decomposition

ScSi2Rh Si

Computed at

2018-06-10 00:00:21

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: agm002186901).

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 agm002186901
data_agm002186901
_cell_length_a     3.91385
_cell_length_b     3.92115
_cell_length_c     11.03199
_cell_angle_alpha  100.13164
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.66553
_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 0.00000 0.82123 0.64326 1.00000
  Sc2 Sc 0.00000 0.17004 0.33937 1.00000
  Si1 Si 0.50000 0.27627 0.55310 1.00000
  Si2 Si 0.00000 0.55010 0.09868 1.00000
  Si3 Si 0.50000 0.71493 0.42954 1.00000
  Si4 Si 0.00000 0.44104 0.88397 1.00000
  Si5 Si 0.50000 0.04967 0.09908 1.00000
  Si6 Si 0.50000 0.94177 0.88356 1.00000
  Rh1 Rh 0.50000 0.38401 0.76619 1.00000
  Rh2 Rh 0.50000 0.60753 0.21646 1.00000
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