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Hf(CuCl3)2

Alexandria ALEX

Alex-ID: agm005759909 · Space group: C2/c (#15)

Basic Information

Formula
Hf(CuCl3)2
Alex-ID
agm005759909
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
580.81
ų
Cell a
6.1164
Å
Cell b
9.7941
Å
Cell c
9.7941
Å
α angle
92.66
°
β angle
95.30
°
γ angle
95.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(CuCl3)2
Hf
2.00 · 11.1%
Cu
4.00 · 22.2%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-1.5783
eV/atom
Corrected total energy
-80.0029
eV
Raw total energy
-80.0029
eV

Electronic Structure

Indirect band gap
1.9113
eV
Direct band gap
1.9605
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_848_spg15

Decomposition

Cu3Cl4 HfCl4 Cu

Computed at

2023-07-06 20:34:59.929794

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: agm005759909).

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 agm005759909
data_agm005759909
_cell_length_a     6.11639
_cell_length_b     9.79405
_cell_length_c     9.79405
_cell_angle_alpha  92.65974
_cell_angle_beta   95.29860
_cell_angle_gamma  95.29861
_cell_volume       580.80870
_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
  Hf1 Hf 0.25000 0.91169 0.08831 1.00000
  Hf2 Hf 0.75000 0.08831 0.91169 1.00000
  Cu1 Cu 0.20409 0.39977 0.39918 1.00000
  Cu2 Cu 0.29591 0.60082 0.60023 1.00000
  Cu3 Cu 0.79591 0.60023 0.60082 1.00000
  Cu4 Cu 0.70409 0.39918 0.39977 1.00000
  Cl1 Cl 0.44979 0.28234 0.49249 1.00000
  Cl2 Cl 0.05021 0.50751 0.71766 1.00000
  Cl3 Cl 0.55021 0.71766 0.50751 1.00000
  Cl4 Cl 0.94979 0.49249 0.28234 1.00000
  Cl5 Cl 0.86927 0.08097 0.69433 1.00000
  Cl6 Cl 0.63073 0.30567 0.91903 1.00000
  Cl7 Cl 0.13073 0.91903 0.30567 1.00000
  Cl8 Cl 0.36927 0.69433 0.08097 1.00000
  Cl9 Cl 0.10712 0.15830 0.04824 1.00000
  Cl10 Cl 0.39288 0.95176 0.84170 1.00000
  Cl11 Cl 0.89288 0.84170 0.95176 1.00000
  Cl12 Cl 0.60712 0.04824 0.15830 1.00000
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