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Cd7(RhAu)2

Alexandria ALEX

Alex-ID: agm003320232 · Space group: Cmmm (#65)

Basic Information

Formula
Cd7(RhAu)2
Alex-ID
agm003320232
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
231.57
ų
Cell a
5.8168
Å
Cell b
7.8203
Å
Cell c
5.8168
Å
α angle
90.00
°
β angle
118.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd7(RhAu)2
Cd
7.00 · 63.6%
Rh
2.00 · 18.2%
Au
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1630
eV/atom
Formation energy
-0.0036
eV/atom
Corrected total energy
-27.7624
eV
Raw total energy
-27.7624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0279
eV
DOS at Fermi level
4.5397
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_245_spg65

Decomposition

Cd4RhAu2 Cd41Rh8 Cd2RhAu

Computed at

2022-01-29 12:41:05.268902

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: agm003320232).

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 agm003320232
data_agm003320232
_cell_length_a     5.81684
_cell_length_b     7.82032
_cell_length_c     5.81684
_cell_angle_alpha  89.99970
_cell_angle_beta   118.93906
_cell_angle_gamma  90.00030
_cell_volume       231.56561
_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 1.00000 0.30322 0.50000 1.00000
  Cd2 Cd 0.50000 0.69678 1.00000 1.00000
  Cd3 Cd 0.00000 0.69678 0.50000 1.00000
  Cd4 Cd 0.50000 0.30322 0.00000 1.00000
  Cd5 Cd 0.00000 0.00000 0.00000 1.00000
  Cd6 Cd 0.50000 0.81163 0.50000 1.00000
  Cd7 Cd 0.50000 0.18837 0.50000 1.00000
  Rh1 Rh 0.72970 0.00000 0.27030 1.00000
  Rh2 Rh 0.27030 1.00000 0.72970 1.00000
  Au1 Au 0.76441 0.50000 0.76441 1.00000
  Au2 Au 0.23559 0.50000 0.23559 1.00000
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