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CdRh2

Alexandria ALEX

Alex-ID: agm005432914 · Space group: I4/mcm (#140)

Basic Information

Formula
CdRh2
Alex-ID
agm005432914
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
103.28
ų
Cell a
5.1521
Å
Cell b
5.1521
Å
Cell c
5.1521
Å
α angle
105.15
°
β angle
105.15
°
γ angle
118.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdRh2
Cd
2.00 · 33.3%
Rh
4.00 · 66.7%

Energy & Stability

Energy above hull
0.5356
eV/atom
Formation energy
0.4599
eV/atom
Corrected total energy
-28.4932
eV
Raw total energy
-28.4932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1495
Total magnetisation
2.7946
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

Cd2Rh Rh

Computed at

2023-03-21 18:32:51.612623

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: agm005432914).

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 agm005432914
data_agm005432914
_cell_length_a     5.15208
_cell_length_b     5.15208
_cell_length_c     5.15208
_cell_angle_alpha  105.14615
_cell_angle_beta   105.14615
_cell_angle_gamma  118.51806
_cell_volume       103.27908
_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 0.25000 0.00000 1.00000
  Cd2 Cd 0.75000 0.75000 0.00000 1.00000
  Rh1 Rh 0.13832 0.63832 0.77665 1.00000
  Rh2 Rh 0.36168 0.13832 0.50000 1.00000
  Rh3 Rh 0.63832 0.86168 0.50000 1.00000
  Rh4 Rh 0.86168 0.36168 0.22335 1.00000
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