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RbDyPbCl6

Alexandria ALEX

Alex-ID: agm005073713 · Space group: P312 (#149)

Basic Information

Formula
RbDyPbCl6
Alex-ID
agm005073713
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
330.70
ų
Cell a
7.3434
Å
Cell b
7.3437
Å
Cell c
7.0812
Å
α angle
90.01
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbDyPbCl6
Rb
1.00 · 11.1%
Dy
1.00 · 11.1%
Pb
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-2.2751
eV/atom
Corrected total energy
-37.2790
eV
Raw total energy
-37.2790
eV

Electronic Structure

Indirect band gap
4.5086
eV
Direct band gap
4.6231
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

RbDyPbCl6

Computed at

2022-08-14 04:49:44.043452

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: agm005073713).

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 agm005073713
data_agm005073713
_cell_length_a     7.34341
_cell_length_b     7.34374
_cell_length_c     7.08115
_cell_angle_alpha  90.00512
_cell_angle_beta   90.00161
_cell_angle_gamma  59.99716
_cell_volume       330.70264
_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 0.99997 0.00001 0.00000 1.00000
  Dy1 Dy 0.33332 0.33334 0.49995 1.00000
  Pb1 Pb 0.66665 0.66667 0.49996 1.00000
  Cl1 Cl 0.02622 0.35632 0.28369 1.00000
  Cl2 Cl 0.35629 0.02625 0.71632 1.00000
  Cl3 Cl 0.61741 0.35634 0.71631 1.00000
  Cl4 Cl 0.02620 0.61746 0.71631 1.00000
  Cl5 Cl 0.35630 0.61743 0.28368 1.00000
  Cl6 Cl 0.61741 0.02624 0.28370 1.00000
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