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Hf6ZrCl18

Alexandria ALEX

Alex-ID: agm008291808 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Hf6ZrCl18
Alex-ID
agm008291808
Elements
3
Sites
25
Space group
R-3 (#148)
Crystal system
trigonal
Volume
717.47
ų
Cell a
10.4135
Å
Cell b
10.4135
Å
Cell c
10.4135
Å
α angle
55.63
°
β angle
55.63
°
γ angle
55.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6ZrCl18
Hf
6.00 · 24.0%
Zr
1.00 · 4.0%
Cl
18.00 · 72.0%

Energy & Stability

Energy above hull
0.0610
eV/atom
Formation energy
-2.0546
eV/atom
Corrected total energy
-142.2027
eV
Raw total energy
-142.2027
eV

Electronic Structure

Indirect band gap
0.1058
eV
Direct band gap
0.1058
eV
DOS at Fermi level
5.1735
Total magnetisation
4.0070
μB

Additional Information

Prototype ID

AB6C18_4_spg148

Decomposition

ZrCl2 HfCl4 HfCl

Computed at

2025-03-18 10:28:35

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: agm008291808).

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 agm008291808
data_agm008291808
_cell_length_a     10.41347
_cell_length_b     10.41347
_cell_length_c     10.41347
_cell_angle_alpha  55.62719
_cell_angle_beta   55.62719
_cell_angle_gamma  55.62719
_cell_volume       717.46830
_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 0.60591 0.70547 0.34567 1.00000
  Hf2 Hf 0.65433 0.39409 0.29453 1.00000
  Hf3 Hf 0.29453 0.65433 0.39409 1.00000
  Hf4 Hf 0.70547 0.34567 0.60591 1.00000
  Hf5 Hf 0.34567 0.60591 0.70547 1.00000
  Hf6 Hf 0.39409 0.29453 0.65433 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.43315 0.85134 0.54966 1.00000
  Cl2 Cl 0.78397 0.61539 0.09748 1.00000
  Cl3 Cl 0.09748 0.78397 0.61539 1.00000
  Cl4 Cl 0.61539 0.09748 0.78397 1.00000
  Cl5 Cl 0.21603 0.38461 0.90252 1.00000
  Cl6 Cl 0.90252 0.21603 0.38461 1.00000
  Cl7 Cl 0.27076 0.04634 0.84821 1.00000
  Cl8 Cl 0.04634 0.84821 0.27076 1.00000
  Cl9 Cl 0.84821 0.27076 0.04634 1.00000
  Cl10 Cl 0.72924 0.95366 0.15179 1.00000
  Cl11 Cl 0.95366 0.15179 0.72924 1.00000
  Cl12 Cl 0.15179 0.72924 0.95366 1.00000
  Cl13 Cl 0.45034 0.56685 0.14866 1.00000
  Cl14 Cl 0.85134 0.54966 0.43315 1.00000
  Cl15 Cl 0.54966 0.43315 0.85134 1.00000
  Cl16 Cl 0.56685 0.14866 0.45034 1.00000
  Cl17 Cl 0.14866 0.45034 0.56685 1.00000
  Cl18 Cl 0.38461 0.90252 0.21603 1.00000
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