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Sr3Cd2Rh13

Alexandria ALEX

Alex-ID: agm007889677 · Space group: R-3m (#166)

Basic Information

Formula
Sr3Cd2Rh13
Alex-ID
agm007889677
Elements
3
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
325.47
ų
Cell a
13.5236
Å
Cell b
13.5236
Å
Cell c
13.5236
Å
α angle
22.78
°
β angle
22.78
°
γ angle
22.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Cd2Rh13
Sr
3.00 · 16.7%
Cd
2.00 · 11.1%
Rh
13.00 · 72.2%

Energy & Stability

Energy above hull
0.1012
eV/atom
Formation energy
-0.0679
eV/atom
Corrected total energy
-103.7067
eV
Raw total energy
-103.7067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.1075
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C13_6_spg166

Decomposition

SrCd3Rh2 Rh SrRh2

Computed at

2024-05-10 18:28:46.934884

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: agm007889677).

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 agm007889677
data_agm007889677
_cell_length_a     13.52359
_cell_length_b     13.52359
_cell_length_c     13.52359
_cell_angle_alpha  22.78443
_cell_angle_beta   22.78443
_cell_angle_gamma  22.78443
_cell_volume       325.46612
_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
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  Sr2 Sr 0.04291 0.04291 0.04291 1.00000
  Sr3 Sr 0.95709 0.95709 0.95709 1.00000
  Cd1 Cd 0.40921 0.40921 0.40921 1.00000
  Cd2 Cd 0.59079 0.59079 0.59079 1.00000
  Rh1 Rh 0.16557 0.16557 0.16557 1.00000
  Rh2 Rh 0.83443 0.83443 0.83443 1.00000
  Rh3 Rh 0.94370 0.94370 0.44915 1.00000
  Rh4 Rh 0.94370 0.44915 0.94370 1.00000
  Rh5 Rh 0.44915 0.94370 0.94370 1.00000
  Rh6 Rh 0.05630 0.05630 0.55085 1.00000
  Rh7 Rh 0.05630 0.55085 0.05630 1.00000
  Rh8 Rh 0.55085 0.05630 0.05630 1.00000
  Rh9 Rh 0.27786 0.27786 0.27786 1.00000
  Rh10 Rh 0.72214 0.72214 0.72214 1.00000
  Rh11 Rh 0.50000 0.00000 0.50000 1.00000
  Rh12 Rh 0.00000 0.50000 0.50000 1.00000
  Rh13 Rh 0.50000 0.50000 0.00000 1.00000
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