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CsHf(CuCl4)2

Alexandria ALEX

Alex-ID: agm004882794 · Space group: R32 (#155)

Basic Information

Formula
CsHf(CuCl4)2
Alex-ID
agm004882794
Elements
4
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
366.68
ų
Cell a
6.2435
Å
Cell b
6.2435
Å
Cell c
11.4444
Å
α angle
74.17
°
β angle
74.17
°
γ angle
60.00
°

Composition

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

Energy & Stability

Energy above hull
0.1252
eV/atom
Formation energy
-1.6205
eV/atom
Corrected total energy
-48.6066
eV
Raw total energy
-48.6066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
14.6184
Total magnetisation
1.1345
μB

Additional Information

Prototype ID

ABC2D8_327_spg155

Decomposition

CsHf2Cl9 Cs2HfCl6 Cu3Cl4 CuCl2

Computed at

2022-12-19 22:04:49.822436

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: agm004882794).

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 agm004882794
data_agm004882794
_cell_length_a     6.24350
_cell_length_b     6.24350
_cell_length_c     11.44439
_cell_angle_alpha  74.17050
_cell_angle_beta   74.17050
_cell_angle_gamma  60.00000
_cell_volume       366.68393
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.76047 0.76047 0.71859 1.00000
  Cu2 Cu 0.23953 0.23953 0.28141 1.00000
  Cl1 Cl 0.69332 0.69332 0.92003 1.00000
  Cl2 Cl 0.30668 0.30668 0.07997 1.00000
  Cl3 Cl 0.55731 0.23883 0.35376 1.00000
  Cl4 Cl 0.76117 0.44269 0.64624 1.00000
  Cl5 Cl 0.14991 0.76117 0.64624 1.00000
  Cl6 Cl 0.23883 0.85009 0.35376 1.00000
  Cl7 Cl 0.85009 0.55731 0.35376 1.00000
  Cl8 Cl 0.44269 0.14991 0.64624 1.00000
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