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K2Hf3Cl9

Alexandria ALEX

Alex-ID: agm005608684 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
K2Hf3Cl9
Alex-ID
agm005608684
Elements
3
Sites
28
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
809.90
ų
Cell a
9.8803
Å
Cell b
10.0755
Å
Cell c
10.0755
Å
α angle
117.30
°
β angle
102.54
°
γ angle
102.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Hf3Cl9
K
4.00 · 14.3%
Hf
6.00 · 21.4%
Cl
18.00 · 64.3%

Energy & Stability

Energy above hull
0.0632
eV/atom
Formation energy
-2.1057
eV/atom
Corrected total energy
-145.6594
eV
Raw total energy
-145.6594
eV

Electronic Structure

Indirect band gap
0.2462
eV
Direct band gap
0.2517
eV
DOS at Fermi level
4.9767
Total magnetisation
4.0192
μB

Additional Information

Prototype ID

A2B3C9_29_spg12

Decomposition

K2HfCl6 HfCl HfCl4

Computed at

2023-06-14 00:28:42.538393

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: agm005608684).

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 agm005608684
data_agm005608684
_cell_length_a     9.88027
_cell_length_b     10.07551
_cell_length_c     10.07551
_cell_angle_alpha  117.30180
_cell_angle_beta   102.54318
_cell_angle_gamma  102.54320
_cell_volume       809.90248
_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 0.17981 0.56370 0.23434 1.00000
  K2 K 0.82019 0.76566 0.43630 1.00000
  K3 K 0.82019 0.43630 0.76566 1.00000
  K4 K 0.17981 0.23434 0.56370 1.00000
  Hf1 Hf 0.36977 0.14472 0.14472 1.00000
  Hf2 Hf 0.63023 0.85528 0.85528 1.00000
  Hf3 Hf 0.65054 0.05383 0.23457 1.00000
  Hf4 Hf 0.34946 0.76543 0.94617 1.00000
  Hf5 Hf 0.34946 0.94617 0.76543 1.00000
  Hf6 Hf 0.65054 0.23457 0.05383 1.00000
  Cl1 Cl 0.50000 0.20476 0.79524 1.00000
  Cl2 Cl 0.16993 0.49929 0.89300 1.00000
  Cl3 Cl 0.16993 0.89300 0.49929 1.00000
  Cl4 Cl 0.83007 0.50071 0.10700 1.00000
  Cl5 Cl 0.77559 0.70369 0.70369 1.00000
  Cl6 Cl 0.22441 0.29631 0.29631 1.00000
  Cl7 Cl 0.52063 0.41515 0.19956 1.00000
  Cl8 Cl 0.47937 0.80044 0.58485 1.00000
  Cl9 Cl 0.47937 0.58485 0.80044 1.00000
  Cl10 Cl 0.52063 0.19956 0.41515 1.00000
  Cl11 Cl 0.16014 0.68273 0.68273 1.00000
  Cl12 Cl 0.81014 0.90551 0.10907 1.00000
  Cl13 Cl 0.81014 0.10907 0.90551 1.00000
  Cl14 Cl 0.18986 0.09449 0.89093 1.00000
  Cl15 Cl 0.18986 0.89093 0.09449 1.00000
  Cl16 Cl 0.50000 0.79524 0.20476 1.00000
  Cl17 Cl 0.83986 0.31727 0.31727 1.00000
  Cl18 Cl 0.83007 0.10700 0.50071 1.00000
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