Navigation

HEAS Data Platform · Materials Science Database

K3Hf5Cl16

Alexandria ALEX

Alex-ID: agm008509302 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
K3Hf5Cl16
Alex-ID
agm008509302
Elements
3
Sites
24
Space group
Cm (#8)
Crystal system
monoclinic
Volume
721.23
ų
Cell a
8.9950
Å
Cell b
8.9950
Å
Cell c
12.5025
Å
α angle
75.26
°
β angle
75.26
°
γ angle
47.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Hf5Cl16
K
3.00 · 12.5%
Hf
5.00 · 20.8%
Cl
16.00 · 66.7%

Energy & Stability

Energy above hull
0.1795
eV/atom
Formation energy
-2.0173
eV/atom
Corrected total energy
-121.5513
eV
Raw total energy
-121.5513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0741
eV
DOS at Fermi level
6.2742
Total magnetisation
0.9717
μB

Additional Information

Prototype ID

A3B5C16_9_spg8

Decomposition

K2HfCl6 HfCl HfCl4

Computed at

2024-05-28 17:10:02.722128

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: agm008509302).

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 agm008509302
data_agm008509302
_cell_length_a     8.99499
_cell_length_b     8.99499
_cell_length_c     12.50251
_cell_angle_alpha  75.25917
_cell_angle_beta   75.25917
_cell_angle_gamma  47.93061
_cell_volume       721.22892
_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 0.80573 0.80573 0.78684 1.00000
  K2 K 0.20608 0.71151 0.34661 1.00000
  K3 K 0.71151 0.20608 0.34661 1.00000
  Hf1 Hf 0.34637 0.77314 0.75213 1.00000
  Hf2 Hf 0.65628 0.65628 0.54861 1.00000
  Hf3 Hf 0.77314 0.34637 0.75213 1.00000
  Hf4 Hf 0.21324 0.21324 0.27127 1.00000
  Hf5 Hf 0.36048 0.36048 0.06401 1.00000
  Cl1 Cl 0.37666 0.87104 0.41164 1.00000
  Cl2 Cl 0.49137 0.49137 0.63850 1.00000
  Cl3 Cl 0.60560 0.60560 0.88406 1.00000
  Cl4 Cl 0.00495 0.00495 0.65918 1.00000
  Cl5 Cl 0.09381 0.09381 0.18590 1.00000
  Cl6 Cl 0.87104 0.37666 0.41164 1.00000
  Cl7 Cl 0.46060 0.96307 0.64582 1.00000
  Cl8 Cl 0.96307 0.46060 0.64582 1.00000
  Cl9 Cl 0.09395 0.09395 0.86469 1.00000
  Cl10 Cl 0.81208 0.81208 0.42498 1.00000
  Cl11 Cl 0.01016 0.54569 0.15402 1.00000
  Cl12 Cl 0.54569 0.01016 0.15402 1.00000
  Cl13 Cl 0.30620 0.30620 0.39318 1.00000
  Cl14 Cl 0.17940 0.63490 0.90195 1.00000
  Cl15 Cl 0.47786 0.47786 0.13888 1.00000
  Cl16 Cl 0.63490 0.17940 0.90195 1.00000
Get direct link