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Cd2Rh

Alexandria ALEX

Alex-ID: agm005432916 · Space group: I4_1/amd (#141)

Basic Information

Formula
Cd2Rh
Alex-ID
agm005432916
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
116.95
ų
Cell a
12.5121
Å
Cell b
12.5121
Å
Cell c
12.5121
Å
α angle
165.86
°
β angle
165.86
°
γ angle
20.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Rh
Cd
4.00 · 66.7%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1048
eV/atom
Formation energy
-0.0464
eV/atom
Corrected total energy
-18.6758
eV
Raw total energy
-18.6758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.7660
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1922_spg141

Decomposition

Cd2Rh

Computed at

2023-03-21 19:23:37.918661

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: agm005432916).

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 agm005432916
data_agm005432916
_cell_length_a     12.51206
_cell_length_b     12.51206
_cell_length_c     12.51206
_cell_angle_alpha  165.85606
_cell_angle_beta   165.85606
_cell_angle_gamma  20.05401
_cell_volume       116.94731
_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 0.42847 0.42847 0.00000 1.00000
  Cd2 Cd 0.57153 0.57153 0.00000 1.00000
  Cd3 Cd 0.17847 0.67847 0.50000 1.00000
  Cd4 Cd 0.32153 0.82153 0.50000 1.00000
  Rh1 Rh 0.75000 0.25000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
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