Navigation

HEAS Data Platform · Materials Science Database

Cs2CdRh

Alexandria ALEX

Alex-ID: agm002880452 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Cs2CdRh
Alex-ID
agm002880452
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
315.90
ų
Cell a
10.7277
Å
Cell b
10.7277
Å
Cell c
8.0670
Å
α angle
48.32
°
β angle
48.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2CdRh
Cs
4.00 · 50.0%
Rh
2.00 · 25.0%
Cd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4292
eV/atom
Formation energy
0.3724
eV/atom
Corrected total energy
-16.9962
eV
Raw total energy
-16.9962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2392
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

Cd2Rh Cs Rh

Computed at

2017-03-02 23:13:50

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: agm002880452).

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 agm002880452
data_agm002880452
_cell_length_a     10.72771
_cell_length_b     10.72771
_cell_length_c     8.06700
_cell_angle_alpha  48.32431
_cell_angle_beta   48.32431
_cell_angle_gamma  90.00000
_cell_volume       315.89515
_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
  Cs1 Cs 0.50335 0.12500 0.25000 1.00000
  Cs2 Cs 0.24665 0.62500 0.25000 1.00000
  Cs3 Cs 0.37500 0.49665 0.75000 1.00000
  Cs4 Cs 0.87500 0.75335 0.75000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.25000 0.75000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.75000 0.25000 0.50000 1.00000
Get direct link