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KRbThCl6

Alexandria ALEX

Alex-ID: agm064290686 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
KRbThCl6
Alex-ID
agm064290686
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
358.99
ų
Cell a
7.8018
Å
Cell b
7.8018
Å
Cell c
6.8102
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRbThCl6
K
1.00 · 11.1%
Rb
1.00 · 11.1%
Th
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-2.5268
eV/atom
Corrected total energy
-39.7567
eV
Raw total energy
-39.7567
eV

Electronic Structure

Indirect band gap
4.7893
eV
Direct band gap
4.7974
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Rb2ThCl6 K2ThCl6

Computed at

2024-12-31 01:09:09

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: agm064290686).

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 agm064290686
data_agm064290686
_cell_length_a     7.80179
_cell_length_b     7.80179
_cell_length_c     6.81023
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       358.98906
_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
  K1 K 0.00000 0.00000 0.50000 1.00000
  Rb1 Rb 0.33333 0.66667 0.00000 1.00000
  Th1 Th 0.66667 0.33333 0.50000 1.00000
  Cl1 Cl 0.67258 0.05052 0.27599 1.00000
  Cl2 Cl 0.67258 0.62206 0.72401 1.00000
  Cl3 Cl 0.37794 0.05052 0.72401 1.00000
  Cl4 Cl 0.94948 0.32742 0.72401 1.00000
  Cl5 Cl 0.37794 0.32742 0.27599 1.00000
  Cl6 Cl 0.94948 0.62206 0.27599 1.00000
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