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K2HoInCl6

Alexandria ALEX

Alex-ID: agm004963643 · Space group: R3 (#146)

Basic Information

Formula
K2HoInCl6
Alex-ID
agm004963643
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
343.32
ų
Cell a
7.7027
Å
Cell b
7.7028
Å
Cell c
8.0269
Å
α angle
61.33
°
β angle
61.33
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2HoInCl6
K
2.00 · 20.0%
Ho
1.00 · 10.0%
In
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-2.2442
eV/atom
Corrected total energy
-39.5173
eV
Raw total energy
-39.5173
eV

Electronic Structure

Indirect band gap
3.8939
eV
Direct band gap
3.8939
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_78_spg1

Decomposition

KHo(InCl3)2 K3HoCl6

Computed at

2022-07-22 03:18:28.406633

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: agm004963643).

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 agm004963643
data_agm004963643
_cell_length_a     7.70271
_cell_length_b     7.70278
_cell_length_c     8.02687
_cell_angle_alpha  61.32897
_cell_angle_beta   61.32579
_cell_angle_gamma  59.98335
_cell_volume       343.31550
_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 0.53198 0.53191 0.40420 1.00000
  K2 K 0.02053 0.02056 0.93853 1.00000
  Ho1 Ho 0.32291 0.32284 0.03138 1.00000
  In1 In 0.81092 0.81093 0.56675 1.00000
  Cl1 Cl 0.56052 0.21126 0.24119 1.00000
  Cl2 Cl 0.21118 0.98716 0.24127 1.00000
  Cl3 Cl 0.98704 0.56061 0.24114 1.00000
  Cl4 Cl 0.42851 0.66510 0.78356 1.00000
  Cl5 Cl 0.66519 0.12267 0.78363 1.00000
  Cl6 Cl 0.12282 0.42855 0.78356 1.00000
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