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Cs2RbDyI6

Alexandria ALEX

Alex-ID: agm017373913 · Space group: R3 (#146)

Basic Information

Formula
Cs2RbDyI6
Alex-ID
agm017373913
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
550.30
ų
Cell a
9.1942
Å
Cell b
9.1983
Å
Cell c
9.2005
Å
α angle
60.02
°
β angle
60.01
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2RbDyI6
Cs
2.00 · 20.0%
Rb
1.00 · 10.0%
Dy
1.00 · 10.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
-1.4940
eV/atom
Corrected total energy
-31.5245
eV
Raw total energy
-31.5245
eV

Electronic Structure

Indirect band gap
3.6583
eV
Direct band gap
3.6584
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_438_spg1

Decomposition

Rb3DyI6 Cs3DyI6

Computed at

2024-12-09 14:37:17

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: agm017373913).

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 agm017373913
data_agm017373913
_cell_length_a     9.19417
_cell_length_b     9.19833
_cell_length_c     9.20047
_cell_angle_alpha  60.01866
_cell_angle_beta   60.01020
_cell_angle_gamma  59.99704
_cell_volume       550.30309
_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 0.54409 0.54381 0.36832 1.00000
  Cs2 Cs 0.03914 0.03958 0.88174 1.00000
  Rb1 Rb 0.81700 0.81714 0.54872 1.00000
  Dy1 Dy 0.32080 0.32058 0.03784 1.00000
  I1 I 0.55024 0.17441 0.26235 1.00000
  I2 I 0.17429 0.01329 0.26249 1.00000
  I3 I 0.01342 0.54941 0.26297 1.00000
  I4 I 0.46240 0.63193 0.79691 1.00000
  I5 I 0.63189 0.10882 0.79669 1.00000
  I6 I 0.10834 0.46263 0.79718 1.00000
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