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Cd4Rh2Au

Alexandria ALEX

Alex-ID: agm005997924 · Space group: R-3m (#166)

Basic Information

Formula
Cd4Rh2Au
Alex-ID
agm005997924
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
134.65
ų
Cell a
4.6366
Å
Cell b
4.6366
Å
Cell c
7.7120
Å
α angle
72.51
°
β angle
72.51
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4Rh2Au
Cd
4.00 · 57.1%
Rh
2.00 · 28.6%
Au
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0912
eV/atom
Formation energy
-0.0787
eV/atom
Corrected total energy
-22.2254
eV
Raw total energy
-22.2254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0474
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

Cd2RhAu Cd2Rh

Computed at

2023-10-14 16:57:44

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: agm005997924).

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 agm005997924
data_agm005997924
_cell_length_a     4.63657
_cell_length_b     4.63657
_cell_length_c     7.71202
_cell_angle_alpha  72.50593
_cell_angle_beta   72.50594
_cell_angle_gamma  59.99998
_cell_volume       134.65251
_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 0.86734 0.86734 0.39798 1.00000
  Cd2 Cd 0.13266 0.13266 0.60202 1.00000
  Cd3 Cd 0.60940 0.60940 0.17180 1.00000
  Cd4 Cd 0.39060 0.39060 0.82820 1.00000
  Rh1 Rh 0.74023 0.74023 0.77932 1.00000
  Rh2 Rh 0.25977 0.25977 0.22068 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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