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CdRh3

Alexandria ALEX

Alex-ID: agm005489616 · Space group: Cmcm (#63)

Basic Information

Formula
CdRh3
Alex-ID
agm005489616
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
123.73
ų
Cell a
5.6031
Å
Cell b
5.6031
Å
Cell c
4.5359
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdRh3
Cd
2.00 · 25.0%
Rh
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1280
eV/atom
Formation energy
0.0713
eV/atom
Corrected total energy
-45.3854
eV
Raw total energy
-45.3854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
12.8622
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

Cd2Rh Rh

Computed at

2023-03-19 03:27:48.770577

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: agm005489616).

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 agm005489616
data_agm005489616
_cell_length_a     5.60312
_cell_length_b     5.60312
_cell_length_c     4.53586
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.67199
_cell_volume       123.73053
_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 0.08386 0.91614 0.75000 1.00000
  Cd2 Cd 0.91614 0.08386 0.25000 1.00000
  Rh1 Rh 0.58090 0.41910 0.75000 1.00000
  Rh2 Rh 0.09161 0.42995 0.75000 1.00000
  Rh3 Rh 0.57005 0.90839 0.75000 1.00000
  Rh4 Rh 0.41910 0.58090 0.25000 1.00000
  Rh5 Rh 0.90839 0.57005 0.25000 1.00000
  Rh6 Rh 0.42995 0.09161 0.25000 1.00000
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