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KThZr6Cl18

Alexandria ALEX

Alex-ID: agm022201337 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
KThZr6Cl18
Alex-ID
agm022201337
Elements
4
Sites
26
Space group
R3 (#146)
Crystal system
trigonal
Volume
763.09
ų
Cell a
10.6252
Å
Cell b
10.6252
Å
Cell c
10.6252
Å
α angle
55.68
°
β angle
55.68
°
γ angle
55.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KThZr6Cl18
K
1.00 · 3.8%
Th
1.00 · 3.8%
Zr
6.00 · 23.1%
Cl
18.00 · 69.2%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-2.1743
eV/atom
Corrected total energy
-138.9141
eV
Raw total energy
-138.9141
eV

Electronic Structure

Indirect band gap
0.3610
eV
Direct band gap
0.3610
eV
DOS at Fermi level
3.5376
Total magnetisation
3.0589
μB

Additional Information

Prototype ID

ABC6D18_5_spg146

Decomposition

K2ZrCl6 ZrCl2 ThCl4

Computed at

2024-12-31 01:17:58

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: agm022201337).

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 agm022201337
data_agm022201337
_cell_length_a     10.62516
_cell_length_b     10.62516
_cell_length_c     10.62516
_cell_angle_alpha  55.67583
_cell_angle_beta   55.67583
_cell_angle_gamma  55.67583
_cell_volume       763.09435
_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 0.71764 0.71764 0.71764 1.00000
  Th1 Th 0.00009 0.00009 0.00009 1.00000
  Zr1 Zr 0.59580 0.34277 0.70883 1.00000
  Zr2 Zr 0.70883 0.59580 0.34277 1.00000
  Zr3 Zr 0.34277 0.70883 0.59580 1.00000
  Zr4 Zr 0.40395 0.65788 0.29421 1.00000
  Zr5 Zr 0.29421 0.40395 0.65788 1.00000
  Zr6 Zr 0.65788 0.29421 0.40395 1.00000
  Cl1 Cl 0.29479 0.84846 0.03206 1.00000
  Cl2 Cl 0.03206 0.29479 0.84846 1.00000
  Cl3 Cl 0.84846 0.03206 0.29479 1.00000
  Cl4 Cl 0.71054 0.15363 0.96428 1.00000
  Cl5 Cl 0.96428 0.71054 0.15363 1.00000
  Cl6 Cl 0.15363 0.96428 0.71054 1.00000
  Cl7 Cl 0.43617 0.56005 0.83748 1.00000
  Cl8 Cl 0.83748 0.43617 0.56005 1.00000
  Cl9 Cl 0.56005 0.83748 0.43617 1.00000
  Cl10 Cl 0.57171 0.44652 0.15729 1.00000
  Cl11 Cl 0.15729 0.57171 0.44652 1.00000
  Cl12 Cl 0.44652 0.15729 0.57171 1.00000
  Cl13 Cl 0.37432 0.21991 0.90882 1.00000
  Cl14 Cl 0.90882 0.37432 0.21991 1.00000
  Cl15 Cl 0.21991 0.90882 0.37432 1.00000
  Cl16 Cl 0.63009 0.77776 0.08894 1.00000
  Cl17 Cl 0.08894 0.63009 0.77776 1.00000
  Cl18 Cl 0.77776 0.08894 0.63009 1.00000
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