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CsDyRhCl6

Alexandria ALEX

Alex-ID: agm005100300 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
CsDyRhCl6
Alex-ID
agm005100300
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
304.49
ų
Cell a
6.5432
Å
Cell b
6.5433
Å
Cell c
8.0450
Å
α angle
88.29
°
β angle
91.72
°
γ angle
62.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsDyRhCl6
Cs
1.00 · 11.1%
Dy
1.00 · 11.1%
Rh
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1034
eV/atom
Formation energy
-1.9776
eV/atom
Corrected total energy
-38.1333
eV
Raw total energy
-38.1333
eV

Electronic Structure

Indirect band gap
1.0240
eV
Direct band gap
1.0584
eV
DOS at Fermi level
-0.0485
Total magnetisation
0.9979
μB

Additional Information

Prototype ID

ABCD6_77_spg149

Decomposition

CsDy2Cl7 Cs3Rh2Cl9 Rh RhCl3

Computed at

2022-08-14 07:25:39.381451

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: agm005100300).

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 agm005100300
data_agm005100300
_cell_length_a     6.54323
_cell_length_b     6.54328
_cell_length_c     8.04497
_cell_angle_alpha  88.28614
_cell_angle_beta   91.71532
_cell_angle_gamma  62.31394
_cell_volume       304.49258
_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 0.98416 0.98420 0.99999 1.00000
  Dy1 Dy 0.32147 0.32150 0.49999 1.00000
  Rh1 Rh 0.66710 0.66713 0.50000 1.00000
  Cl1 Cl 0.99401 0.37703 0.28488 1.00000
  Cl2 Cl 0.37700 0.99404 0.71509 1.00000
  Cl3 Cl 0.65425 0.37215 0.67328 1.00000
  Cl4 Cl 0.98559 0.64409 0.67053 1.00000
  Cl5 Cl 0.37212 0.65429 0.32670 1.00000
  Cl6 Cl 0.64406 0.98563 0.32945 1.00000
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