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Cd(InRh)2

Alexandria ALEX

Alex-ID: agm002379596 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Cd(InRh)2
Alex-ID
agm002379596
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
94.83
ų
Cell a
4.2688
Å
Cell b
5.2159
Å
Cell c
5.2163
Å
α angle
70.35
°
β angle
65.96
°
γ angle
65.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(InRh)2
Cd
1.00 · 20.0%
Rh
2.00 · 40.0%
In
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1096
eV/atom
Formation energy
-0.2261
eV/atom
Corrected total energy
-22.2961
eV
Raw total energy
-22.2961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1157
eV
DOS at Fermi level
2.3580
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_60_spg71

Decomposition

In5Rh4 Cd41Rh8 InRh

Computed at

2019-04-29 11:00:23

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: agm002379596).

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 agm002379596
data_agm002379596
_cell_length_a     4.26880
_cell_length_b     5.21589
_cell_length_c     5.21628
_cell_angle_alpha  70.35393
_cell_angle_beta   65.96192
_cell_angle_gamma  65.95680
_cell_volume       94.82853
_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 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.49999 0.27763 0.72235 1.00000
  Rh2 Rh 0.50001 0.72237 0.27765 1.00000
  In1 In 0.80248 0.69922 0.69922 1.00000
  In2 In 0.19752 0.30078 0.30078 1.00000
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