Navigation

HEAS Data Platform · Materials Science Database

CdCu(SnRh2)2

Alexandria ALEX

Alex-ID: agm033953512 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
CdCu(SnRh2)2
Alex-ID
agm033953512
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
128.12
ų
Cell a
7.8097
Å
Cell b
7.8097
Å
Cell c
7.8097
Å
α angle
33.34
°
β angle
33.34
°
γ angle
33.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdCu(SnRh2)2
Cd
1.00 · 12.5%
Cu
1.00 · 12.5%
Sn
2.00 · 25.0%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-0.3436
eV/atom
Corrected total energy
-45.2436
eV
Raw total energy
-45.2436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Cd2SnRh3 CuSnRh2 SnRh

Computed at

2024-09-13 13:31:58.403801

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: agm033953512).

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 agm033953512
data_agm033953512
_cell_length_a     7.80968
_cell_length_b     7.80968
_cell_length_c     7.80968
_cell_angle_alpha  33.34107
_cell_angle_beta   33.34107
_cell_angle_gamma  33.34107
_cell_volume       128.11963
_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
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.75278 0.75278 0.75278 1.00000
  Sn2 Sn 0.24722 0.24722 0.24722 1.00000
  Rh1 Rh 0.37802 0.37802 0.37802 1.00000
  Rh2 Rh 0.87341 0.87341 0.87341 1.00000
  Rh3 Rh 0.12659 0.12659 0.12659 1.00000
  Rh4 Rh 0.62198 0.62198 0.62198 1.00000
Get direct link