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ScSi3Rh2

Alexandria ALEX

Alex-ID: agm002186902 · Space group: I4/mmm (#139)

Basic Information

Formula
ScSi3Rh2
Alex-ID
agm002186902
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
193.77
ų
Cell a
4.0117
Å
Cell b
4.0117
Å
Cell c
12.3717
Å
α angle
99.36
°
β angle
99.36
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScSi3Rh2
Sc
2.00 · 16.7%
Si
6.00 · 50.0%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0860
eV/atom
Formation energy
-0.8014
eV/atom
Corrected total energy
-84.2239
eV
Raw total energy
-84.2239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0194
eV
DOS at Fermi level
7.2319
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_77_spg139

Decomposition

ScSi2Rh SiRh

Computed at

2023-03-26 20:11:38.209820

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: agm002186902).

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 agm002186902
data_agm002186902
_cell_length_a     4.01165
_cell_length_b     4.01165
_cell_length_c     12.37168
_cell_angle_alpha  99.35700
_cell_angle_beta   99.35700
_cell_angle_gamma  89.98226
_cell_volume       193.76902
_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 0.85233 0.85233 0.70379 1.00000
  Sc2 Sc 0.14767 0.14767 0.29621 1.00000
  Si1 Si 0.95081 0.45195 0.90273 1.00000
  Si2 Si 0.45195 0.95081 0.90273 1.00000
  Si3 Si 0.04919 0.54805 0.09727 1.00000
  Si4 Si 0.30416 0.30416 0.60803 1.00000
  Si5 Si 0.69584 0.69584 0.39197 1.00000
  Si6 Si 0.54805 0.04919 0.09727 1.00000
  Rh1 Rh 0.75000 0.25000 0.50000 1.00000
  Rh2 Rh 0.25000 0.75000 0.50000 1.00000
  Rh3 Rh 0.40005 0.40005 0.80140 1.00000
  Rh4 Rh 0.59995 0.59995 0.19860 1.00000
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