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Cs3Cd4Rh

Alexandria ALEX

Alex-ID: agm003559151 · Space group: Imm2 (#44)

Basic Information

Formula
Cs3Cd4Rh
Alex-ID
agm003559151
Elements
3
Sites
8
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
294.98
ų
Cell a
7.6891
Å
Cell b
7.6891
Å
Cell c
7.6891
Å
α angle
120.57
°
β angle
82.58
°
γ angle
128.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Cd4Rh
Cs
3.00 · 37.5%
Cd
4.00 · 50.0%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1231
eV/atom
Formation energy
0.0332
eV/atom
Corrected total energy
-13.3491
eV
Raw total energy
-13.3491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0819
eV
DOS at Fermi level
1.9083
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_412_spg44

Decomposition

Cs2Cd Cd41Rh8 Cd2Rh

Computed at

2022-04-05 22:31:46.390860

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: agm003559151).

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 agm003559151
data_agm003559151
_cell_length_a     7.68911
_cell_length_b     7.68911
_cell_length_c     7.68911
_cell_angle_alpha  120.57319
_cell_angle_beta   82.57643
_cell_angle_gamma  128.35740
_cell_volume       294.98353
_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 0.56689 0.24691 0.81380 1.00000
  Cs2 Cs 0.91235 1.00000 0.91235 1.00000
  Cs3 Cs 0.56689 0.75309 0.31998 1.00000
  Cd1 Cd 0.21203 0.70808 0.92011 1.00000
  Cd2 Cd 0.21203 0.29193 0.50395 1.00000
  Cd3 Cd 0.59053 0.26106 0.32947 1.00000
  Cd4 Cd 0.06841 0.73894 0.32947 1.00000
  Rh1 Rh 0.02187 0.50000 0.52187 1.00000
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