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Sc5Rh2

Alexandria ALEX

Alex-ID: agm010052137 · Space group: C2/m (#12)

Basic Information

Formula
Sc5Rh2
Alex-ID
agm010052137
Elements
2
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.80
ų
Cell a
8.7137
Å
Cell b
8.7137
Å
Cell c
11.2821
Å
α angle
62.31
°
β angle
62.31
°
γ angle
22.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5Rh2
Sc
10.00 · 71.4%
Rh
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1001
eV/atom
Formation energy
-0.5175
eV/atom
Corrected total energy
-99.9667
eV
Raw total energy
-99.9667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
15.3224
Total magnetisation
0.4587
μB

Additional Information

Prototype ID

A2B5_649_spg12

Decomposition

Sc11Rh4 ScRh

Computed at

2024-04-06 14:57:55

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: agm010052137).

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 agm010052137
data_agm010052137
_cell_length_a     8.71367
_cell_length_b     8.71367
_cell_length_c     11.28210
_cell_angle_alpha  62.31290
_cell_angle_beta   62.31290
_cell_angle_gamma  22.67559
_cell_volume       290.80466
_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 0.29989 0.29989 0.19860 1.00000
  Sc2 Sc 0.70011 0.70011 0.80140 1.00000
  Sc3 Sc 0.00000 0.00000 0.50000 1.00000
  Sc4 Sc 0.32185 0.32185 0.52275 1.00000
  Sc5 Sc 0.50171 0.50171 0.75407 1.00000
  Sc6 Sc 0.83317 0.83317 0.92831 1.00000
  Sc7 Sc 0.67815 0.67815 0.47725 1.00000
  Sc8 Sc 0.16683 0.16683 0.07169 1.00000
  Sc9 Sc 0.00000 0.00000 0.00000 1.00000
  Sc10 Sc 0.49829 0.49829 0.24593 1.00000
  Rh1 Rh 0.63905 0.63905 0.28227 1.00000
  Rh2 Rh 0.36095 0.36095 0.71773 1.00000
  Rh3 Rh 0.86552 0.86552 0.31636 1.00000
  Rh4 Rh 0.13448 0.13448 0.68364 1.00000
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