Navigation

HEAS Data Platform · Materials Science Database

CsCd3Rh

Alexandria ALEX

Alex-ID: agm003136151 · Space group: Cm (#8)

Basic Information

Formula
CsCd3Rh
Alex-ID
agm003136151
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
312.02
ų
Cell a
9.9024
Å
Cell b
7.3901
Å
Cell c
4.7863
Å
α angle
71.07
°
β angle
89.94
°
γ angle
71.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCd3Rh
Cs
2.00 · 20.0%
Rh
2.00 · 20.0%
Cd
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1128
eV/atom
Formation energy
-0.0038
eV/atom
Corrected total energy
-21.9948
eV
Raw total energy
-21.9948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0594
eV
DOS at Fermi level
5.2138
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC3_3787_spg8

Decomposition

Cs2Cd Cd41Rh8 Cd2Rh

Computed at

2023-03-26 17:17:00.223529

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: agm003136151).

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 agm003136151
data_agm003136151
_cell_length_a     9.90236
_cell_length_b     7.39005
_cell_length_c     4.78630
_cell_angle_alpha  71.07176
_cell_angle_beta   89.93823
_cell_angle_gamma  71.43042
_cell_volume       312.01999
_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 0.03360 0.65139 0.40999 1.00000
  Cs2 Cs 0.47555 0.31181 0.08155 1.00000
  Rh1 Rh 0.01783 0.17377 0.64921 1.00000
  Rh2 Rh 0.74532 0.45978 0.50645 1.00000
  Cd1 Cd 0.78286 0.05273 0.71029 1.00000
  Cd2 Cd 0.86567 0.29809 0.08717 1.00000
  Cd3 Cd 0.31264 0.93290 0.76935 1.00000
  Cd4 Cd 0.16743 0.09253 0.18962 1.00000
  Cd5 Cd 0.66945 0.72301 0.87457 1.00000
  Cd6 Cd 0.48420 0.75450 0.35869 1.00000
Get direct link