Navigation

HEAS Data Platform · Materials Science Database

Cd3AgRh

Alexandria ALEX

Alex-ID: agm005779852 · Space group: C2/m (#12)

Basic Information

Formula
Cd3AgRh
Alex-ID
agm005779852
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
185.86
ų
Cell a
4.2276
Å
Cell b
5.8962
Å
Cell c
7.8257
Å
α angle
82.28
°
β angle
105.80
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3AgRh
Cd
6.00 · 60.0%
Ag
2.00 · 20.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0745
eV/atom
Formation energy
-0.0448
eV/atom
Corrected total energy
-26.3947
eV
Raw total energy
-26.3947
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0809
eV
DOS at Fermi level
4.5570
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4855_spg12

Decomposition

CdAg3 Cd41Rh8 Cd2Rh

Computed at

2023-07-05 14:26:10.767693

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: agm005779852).

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 agm005779852
data_agm005779852
_cell_length_a     4.22757
_cell_length_b     5.89622
_cell_length_c     7.82573
_cell_angle_alpha  82.28299
_cell_angle_beta   105.80381
_cell_angle_gamma  89.98462
_cell_volume       185.85673
_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 0.02397 0.55476 0.08168 1.00000
  Cd2 Cd 0.42015 0.32862 0.87307 1.00000
  Cd3 Cd 0.62369 0.24990 0.28097 1.00000
  Cd4 Cd 0.01994 0.02370 0.07240 1.00000
  Cd5 Cd 0.22267 0.93187 0.47909 1.00000
  Cd6 Cd 0.82131 0.64648 0.67497 1.00000
  Ag1 Ag 0.22337 0.44144 0.47977 1.00000
  Ag2 Ag 0.82058 0.13693 0.67433 1.00000
  Rh1 Rh 0.41922 0.83067 0.87000 1.00000
  Rh2 Rh 0.62494 0.74787 0.28411 1.00000
Get direct link