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Rb3DyCl6

Alexandria ALEX

Alex-ID: agm015507743 · Space group: C2/m (#12)

Basic Information

Formula
Rb3DyCl6
Alex-ID
agm015507743
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
364.49
ų
Cell a
7.8703
Å
Cell b
7.8703
Å
Cell c
8.0395
Å
α angle
61.80
°
β angle
61.80
°
γ angle
61.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3DyCl6
Rb
3.00 · 30.0%
Dy
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-2.4885
eV/atom
Corrected total energy
-39.9144
eV
Raw total energy
-39.9144
eV

Electronic Structure

Indirect band gap
5.0585
eV
Direct band gap
5.1755
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C6_4_spg148

Decomposition

Rb3DyCl6

Computed at

2024-07-21 04:21:04.376807

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: agm015507743).

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 agm015507743
data_agm015507743
_cell_length_a     7.87027
_cell_length_b     7.87027
_cell_length_c     8.03953
_cell_angle_alpha  61.79788
_cell_angle_beta   61.79788
_cell_angle_gamma  61.11321
_cell_volume       364.49161
_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
  Rb1 Rb 0.75511 0.75511 0.71802 1.00000
  Rb2 Rb 0.24489 0.24489 0.28198 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.28564 0.28564 0.83391 1.00000
  Cl2 Cl 0.80201 0.33656 0.64997 1.00000
  Cl3 Cl 0.66344 0.19799 0.35003 1.00000
  Cl4 Cl 0.33656 0.80201 0.64997 1.00000
  Cl5 Cl 0.19799 0.66344 0.35003 1.00000
  Cl6 Cl 0.71436 0.71436 0.16609 1.00000
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