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Cd3AgRh2

Alexandria ALEX

Alex-ID: agm005776701 · Space group: Cmmm (#65)

Basic Information

Formula
Cd3AgRh2
Alex-ID
agm005776701
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
105.25
ų
Cell a
3.3895
Å
Cell b
4.5453
Å
Cell c
7.1995
Å
α angle
108.40
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3AgRh2
Cd
3.00 · 50.0%
Ag
1.00 · 16.7%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
-0.0959
eV/atom
Corrected total energy
-20.9002
eV
Raw total energy
-20.9002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8557
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_570_spg65

Decomposition

Rh Ag Cd2Rh

Computed at

2023-08-24 12:19:03.126433

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: agm005776701).

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 agm005776701
data_agm005776701
_cell_length_a     3.38948
_cell_length_b     4.54527
_cell_length_c     7.19953
_cell_angle_alpha  108.40125
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00000
_cell_volume       105.24555
_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 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.50000 0.82634 0.65268 1.00000
  Cd3 Cd 0.50000 0.17366 0.34732 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 1.00000 0.33845 0.67689 1.00000
  Rh2 Rh 0.00000 0.66155 0.32311 1.00000
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