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KZrInCl6

Alexandria ALEX

Alex-ID: agm065679174 · Space group: P-31c (#163)

Basic Information

Formula
KZrInCl6
Alex-ID
agm065679174
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
619.61
ų
Cell a
7.5605
Å
Cell b
7.5605
Å
Cell c
12.5166
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KZrInCl6
K
2.00 · 11.1%
Zr
2.00 · 11.1%
In
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-2.0511
eV/atom
Corrected total energy
-76.8063
eV
Raw total energy
-76.8063
eV

Electronic Structure

Indirect band gap
2.6526
eV
Direct band gap
2.6669
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_119_spg163

Decomposition

K2ZrCl6 Zr(InCl3)2

Computed at

2025-02-07 00:21:02

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: agm065679174).

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 agm065679174
data_agm065679174
_cell_length_a     7.56047
_cell_length_b     7.56047
_cell_length_c     12.51663
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       619.60654
_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 0.00000 1.00000
  K2 K 0.00000 0.00000 0.50000 1.00000
  Zr1 Zr 0.33333 0.66667 0.25000 1.00000
  Zr2 Zr 0.66667 0.33333 0.75000 1.00000
  In1 In 0.66667 0.33333 0.25000 1.00000
  In2 In 0.33333 0.66667 0.75000 1.00000
  Cl1 Cl 0.60545 0.66947 0.13548 1.00000
  Cl2 Cl 0.06402 0.39455 0.13548 1.00000
  Cl3 Cl 0.39455 0.06402 0.63548 1.00000
  Cl4 Cl 0.93598 0.60545 0.86452 1.00000
  Cl5 Cl 0.33053 0.39455 0.36452 1.00000
  Cl6 Cl 0.06402 0.66947 0.36452 1.00000
  Cl7 Cl 0.66947 0.06402 0.86452 1.00000
  Cl8 Cl 0.60545 0.93598 0.36452 1.00000
  Cl9 Cl 0.93598 0.33053 0.63548 1.00000
  Cl10 Cl 0.33053 0.93598 0.13548 1.00000
  Cl11 Cl 0.66947 0.60545 0.63548 1.00000
  Cl12 Cl 0.39455 0.33053 0.86452 1.00000
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