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Cd8Rh2Au

Alexandria ALEX

Alex-ID: agm005989552 · Space group: Immm (#71)

Basic Information

Formula
Cd8Rh2Au
Alex-ID
agm005989552
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
217.25
ų
Cell a
4.4262
Å
Cell b
7.4868
Å
Cell c
7.8670
Å
α angle
118.41
°
β angle
106.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd8Rh2Au
Cd
8.00 · 72.7%
Rh
2.00 · 18.2%
Au
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0518
eV/atom
Formation energy
-0.1004
eV/atom
Corrected total energy
-26.4734
eV
Raw total energy
-26.4734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1807
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1013_spg71

Decomposition

Cd4RhAu2 Cd41Rh8 Cd2RhAu

Computed at

2023-09-29 18:49:08

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: agm005989552).

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 agm005989552
data_agm005989552
_cell_length_a     4.42616
_cell_length_b     7.48685
_cell_length_c     7.86704
_cell_angle_alpha  118.41440
_cell_angle_beta   106.33841
_cell_angle_gamma  90.00000
_cell_volume       217.24704
_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 0.65495 0.86976 0.30991 1.00000
  Cd2 Cd 0.34505 0.55986 0.69010 1.00000
  Cd3 Cd 0.15194 0.15194 0.30388 1.00000
  Cd4 Cd 1.00000 0.31258 0.99999 1.00000
  Cd5 Cd 0.84806 0.84806 0.69612 1.00000
  Cd6 Cd 0.65495 0.44014 0.30990 1.00000
  Cd7 Cd 0.34505 0.13024 0.69009 1.00000
  Cd8 Cd 0.00000 0.68742 0.00001 1.00000
  Rh1 Rh 0.19811 0.69810 0.39621 1.00000
  Rh2 Rh 0.80189 0.30190 0.60379 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
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