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Sr13Cd7Rh4

Alexandria ALEX

Alex-ID: agm008589058 · Space group: R3m (#160)

Basic Information

Formula
Sr13Cd7Rh4
Alex-ID
agm008589058
Elements
3
Sites
24
Space group
R3m (#160)
Crystal system
trigonal
Volume
796.87
ų
Cell a
10.0677
Å
Cell b
10.0677
Å
Cell c
10.0677
Å
α angle
64.77
°
β angle
64.77
°
γ angle
64.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr13Cd7Rh4
Sr
13.00 · 54.2%
Cd
7.00 · 29.2%
Rh
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0744
eV/atom
Formation energy
-0.2334
eV/atom
Corrected total energy
-63.4361
eV
Raw total energy
-63.4361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1267
eV
DOS at Fermi level
12.6842
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B7C13_4_spg160

Decomposition

Sr3Cd2Rh Sr3Rh Sr6Rh

Computed at

2024-05-15 18:14:21.954040

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: agm008589058).

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 agm008589058
data_agm008589058
_cell_length_a     10.06771
_cell_length_b     10.06771
_cell_length_c     10.06771
_cell_angle_alpha  64.76928
_cell_angle_beta   64.76928
_cell_angle_gamma  64.76928
_cell_volume       796.86892
_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 0.81189 0.81189 0.18979 1.00000
  Sr2 Sr 0.81189 0.18979 0.81189 1.00000
  Sr3 Sr 0.18979 0.81189 0.81189 1.00000
  Sr4 Sr 0.20504 0.20504 0.82814 1.00000
  Sr5 Sr 0.20504 0.82814 0.20504 1.00000
  Sr6 Sr 0.82814 0.20504 0.20504 1.00000
  Sr7 Sr 0.66176 0.66176 0.66176 1.00000
  Sr8 Sr 0.04899 0.64642 0.64642 1.00000
  Sr9 Sr 0.64642 0.04899 0.64642 1.00000
  Sr10 Sr 0.64642 0.64642 0.04899 1.00000
  Sr11 Sr 0.41768 0.41768 0.05065 1.00000
  Sr12 Sr 0.41768 0.05065 0.41768 1.00000
  Sr13 Sr 0.05065 0.41768 0.41768 1.00000
  Cd1 Cd 0.40800 0.40800 0.40800 1.00000
  Cd2 Cd 0.71029 0.43160 0.43160 1.00000
  Cd3 Cd 0.43160 0.71029 0.43160 1.00000
  Cd4 Cd 0.43160 0.43160 0.71029 1.00000
  Cd5 Cd 0.02065 0.02065 0.50304 1.00000
  Cd6 Cd 0.02065 0.50304 0.02065 1.00000
  Cd7 Cd 0.50304 0.02065 0.02065 1.00000
  Rh1 Rh 0.86020 0.86020 0.86020 1.00000
  Rh2 Rh 0.41421 0.87918 0.87918 1.00000
  Rh3 Rh 0.87918 0.41421 0.87918 1.00000
  Rh4 Rh 0.87918 0.87918 0.41421 1.00000
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