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Cd3RhAu

Alexandria ALEX

Alex-ID: agm005779887 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Cd3RhAu
Alex-ID
agm005779887
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
222.60
ų
Cell a
5.1184
Å
Cell b
6.8814
Å
Cell c
6.8814
Å
α angle
113.30
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3RhAu
Cd
6.00 · 60.0%
Rh
2.00 · 20.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3786
eV/atom
Formation energy
0.2074
eV/atom
Corrected total energy
-24.7253
eV
Raw total energy
-24.7253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0283
eV
DOS at Fermi level
6.7197
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6967_spg63

Decomposition

Cd4RhAu2 Cd41Rh8 Cd2RhAu

Computed at

2023-07-05 13:49:29.008040

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: agm005779887).

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 agm005779887
data_agm005779887
_cell_length_a     5.11839
_cell_length_b     6.88144
_cell_length_c     6.88144
_cell_angle_alpha  113.30420
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       222.60360
_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 0.25000 0.78620 0.21380 1.00000
  Cd2 Cd 0.75000 0.21380 0.78620 1.00000
  Cd3 Cd 0.25000 0.76286 0.61375 1.00000
  Cd4 Cd 0.75000 0.23714 0.38625 1.00000
  Cd5 Cd 0.25000 0.38625 0.23714 1.00000
  Cd6 Cd 0.75000 0.61375 0.76286 1.00000
  Rh1 Rh 0.25000 0.35490 0.64510 1.00000
  Rh2 Rh 0.75000 0.64510 0.35490 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.50000 0.00000 0.00000 1.00000
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