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RbHoPbCl6

Alexandria ALEX

Alex-ID: agm005073714 · Space group: P312 (#149)

Basic Information

Formula
RbHoPbCl6
Alex-ID
agm005073714
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
329.80
ų
Cell a
7.3278
Å
Cell b
7.3281
Å
Cell c
7.0922
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHoPbCl6
Rb
1.00 · 11.1%
Ho
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
-2.2753
eV/atom
Corrected total energy
-37.2553
eV
Raw total energy
-37.2553
eV

Electronic Structure

Indirect band gap
4.4966
eV
Direct band gap
4.6150
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

RbHoPbCl6

Computed at

2022-08-14 05:33:37.482886

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: agm005073714).

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 agm005073714
data_agm005073714
_cell_length_a     7.32778
_cell_length_b     7.32806
_cell_length_c     7.09216
_cell_angle_alpha  90.00331
_cell_angle_beta   90.00072
_cell_angle_gamma  59.99617
_cell_volume       329.80267
_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 0.99998 0.00001 0.99998 1.00000
  Ho1 Ho 0.33329 0.33335 0.49999 1.00000
  Pb1 Pb 0.66665 0.66666 0.49999 1.00000
  Cl1 Cl 0.02747 0.35577 0.28461 1.00000
  Cl2 Cl 0.35574 0.02750 0.71539 1.00000
  Cl3 Cl 0.61672 0.35579 0.71539 1.00000
  Cl4 Cl 0.02743 0.61677 0.71537 1.00000
  Cl5 Cl 0.35575 0.61674 0.28459 1.00000
  Cl6 Cl 0.61673 0.02747 0.28460 1.00000
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