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HfCuCl6

Alexandria ALEX

Alex-ID: agm003765962 · Space group: P-1 (#2)

Basic Information

Formula
HfCuCl6
Alex-ID
agm003765962
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
230.88
ų
Cell a
5.6753
Å
Cell b
7.8259
Å
Cell c
7.3727
Å
α angle
51.31
°
β angle
68.60
°
γ angle
66.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfCuCl6
Hf
1.00 · 12.5%
Cu
1.00 · 12.5%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0847
eV/atom
Formation energy
-1.6863
eV/atom
Corrected total energy
-35.1272
eV
Raw total energy
-35.1272
eV

Electronic Structure

Indirect band gap
0.4065
eV
Direct band gap
0.5370
eV
DOS at Fermi level
0.0150
Total magnetisation
1.0203
μB

Additional Information

Prototype ID

ABC6_276_spg2

Decomposition

CuCl2 HfCl4

Computed at

2022-04-20 01:21:49.191221

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: agm003765962).

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 agm003765962
data_agm003765962
_cell_length_a     5.67530
_cell_length_b     7.82591
_cell_length_c     7.37271
_cell_angle_alpha  51.31067
_cell_angle_beta   68.60330
_cell_angle_gamma  66.16163
_cell_volume       230.88421
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.15288 0.35232 0.78412 1.00000
  Cl2 Cl 0.79331 0.15837 0.65822 1.00000
  Cl3 Cl 0.62607 0.17854 0.15721 1.00000
  Cl4 Cl 0.20669 0.84163 0.34178 1.00000
  Cl5 Cl 0.84712 0.64768 0.21588 1.00000
  Cl6 Cl 0.37393 0.82146 0.84279 1.00000
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