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Sc6CdRh2

Alexandria ALEX

Alex-ID: agm005698536 · Space group: Immm (#71)

Basic Information

Formula
Sc6CdRh2
Alex-ID
agm005698536
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
382.77
ų
Cell a
7.9414
Å
Cell b
7.9414
Å
Cell c
7.9414
Å
α angle
103.85
°
β angle
111.94
°
γ angle
112.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6CdRh2
Sc
12.00 · 66.7%
Cd
2.00 · 11.1%
Rh
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
-0.5260
eV/atom
Corrected total energy
-116.7001
eV
Raw total energy
-116.7001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
20.1965
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Sc11Rh4 Sc4CdRh ScRh

Computed at

2023-07-09 11:12:48.907365

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: agm005698536).

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 agm005698536
data_agm005698536
_cell_length_a     7.94139
_cell_length_b     7.94139
_cell_length_c     7.94139
_cell_angle_alpha  103.85144
_cell_angle_beta   111.94407
_cell_angle_gamma  112.76134
_cell_volume       382.77245
_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 0.52725 0.71309 0.81417 1.00000
  Sc2 Sc 0.47275 0.28691 0.18583 1.00000
  Sc3 Sc 0.10108 0.28691 0.81417 1.00000
  Sc4 Sc 0.89892 0.71309 0.18583 1.00000
  Sc5 Sc 0.79543 0.76037 0.55580 1.00000
  Sc6 Sc 0.20457 0.23963 0.44420 1.00000
  Sc7 Sc 0.20457 0.76037 0.96494 1.00000
  Sc8 Sc 0.79543 0.23963 0.03506 1.00000
  Sc9 Sc 0.70190 0.37552 0.67362 1.00000
  Sc10 Sc 0.29810 0.62448 0.32638 1.00000
  Sc11 Sc 0.29810 0.97172 0.67362 1.00000
  Sc12 Sc 0.70190 0.02828 0.32638 1.00000
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.36352 0.86352 1.00000
  Rh2 Rh 0.50000 0.63648 0.13648 1.00000
  Rh3 Rh 0.66313 1.00000 0.66313 1.00000
  Rh4 Rh 0.33687 0.00000 0.33687 1.00000
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