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KHf(CuCl4)2

Alexandria ALEX

Alex-ID: agm013365063 · Space group: P-1 (#2)

Basic Information

Formula
KHf(CuCl4)2
Alex-ID
agm013365063
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
348.16
ų
Cell a
6.2783
Å
Cell b
6.9361
Å
Cell c
8.6688
Å
α angle
69.31
°
β angle
81.71
°
γ angle
82.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KHf(CuCl4)2
K
1.00 · 8.3%
Hf
1.00 · 8.3%
Cu
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0273
eV/atom
Formation energy
-1.6934
eV/atom
Corrected total energy
-49.7270
eV
Raw total energy
-49.7270
eV

Electronic Structure

Indirect band gap
0.2227
eV
Direct band gap
0.3290
eV
DOS at Fermi level
1.4203
Total magnetisation
1.0612
μB

Additional Information

Prototype ID

ABC2D8_310_spg2

Decomposition

K2HfCl6 HfCl4 Cu3Cl4 CuCl2

Computed at

2024-05-28 16:52:28.678386

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: agm013365063).

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 agm013365063
data_agm013365063
_cell_length_a     6.27826
_cell_length_b     6.93608
_cell_length_c     8.66884
_cell_angle_alpha  69.31221
_cell_angle_beta   81.70678
_cell_angle_gamma  82.48873
_cell_volume       348.16385
_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 0.50000 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.49576 0.01910 0.32180 1.00000
  Cu2 Cu 0.50424 0.98090 0.67820 1.00000
  Cl1 Cl 0.87852 0.01893 0.73308 1.00000
  Cl2 Cl 0.35136 0.81396 0.93570 1.00000
  Cl3 Cl 0.14410 0.33148 0.86011 1.00000
  Cl4 Cl 0.12148 0.98107 0.26692 1.00000
  Cl5 Cl 0.64864 0.18604 0.06430 1.00000
  Cl6 Cl 0.85590 0.66852 0.13989 1.00000
  Cl7 Cl 0.47884 0.26145 0.45218 1.00000
  Cl8 Cl 0.52116 0.73855 0.54782 1.00000
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