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Cd2Rh3

Alexandria ALEX

Alex-ID: agm005506478 · Space group: Fdd2 (#43)

Basic Information

Formula
Cd2Rh3
Alex-ID
agm005506478
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
165.12
ų
Cell a
8.3940
Å
Cell b
7.3377
Å
Cell c
5.3981
Å
α angle
80.91
°
β angle
59.67
°
γ angle
39.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Rh3
Cd
4.00 · 40.0%
Rh
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1743
eV/atom
Formation energy
0.0835
eV/atom
Corrected total energy
-46.9674
eV
Raw total energy
-46.9674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
11.9348
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

A2B3_588_spg43

Decomposition

Cd2Rh Rh

Computed at

2023-03-20 13:00:44.768506

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: agm005506478).

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 agm005506478
data_agm005506478
_cell_length_a     8.39401
_cell_length_b     7.33771
_cell_length_c     5.39813
_cell_angle_alpha  80.90508
_cell_angle_beta   59.67437
_cell_angle_gamma  39.42055
_cell_volume       165.11581
_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 0.35288 0.54597 0.19261 1.00000
  Cd2 Cd 0.90854 0.19261 0.54597 1.00000
  Cd3 Cd 0.70403 0.89712 0.34146 1.00000
  Cd4 Cd 0.05739 0.34146 0.89712 1.00000
  Rh1 Rh 0.33831 0.46944 0.72521 1.00000
  Rh2 Rh 0.46704 0.72521 0.46944 1.00000
  Rh3 Rh 0.78056 0.91169 0.78296 1.00000
  Rh4 Rh 0.52479 0.78296 0.91169 1.00000
  Rh5 Rh 0.93324 0.06676 0.06676 1.00000
  Rh6 Rh 0.18324 0.31676 0.31676 1.00000
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