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LiHf2Cl8

Alexandria ALEX

Alex-ID: agm005999841 · Space group: P-3m1 (#164)

Basic Information

Formula
LiHf2Cl8
Alex-ID
agm005999841
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
303.02
ų
Cell a
5.0741
Å
Cell b
8.3004
Å
Cell c
8.3069
Å
α angle
119.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiHf2Cl8
Li
1.00 · 9.1%
Hf
2.00 · 18.2%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2045
eV/atom
Formation energy
-2.0262
eV/atom
Corrected total energy
-54.1394
eV
Raw total energy
-54.1394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
4.2274
Total magnetisation
0.8576
μB

Additional Information

Prototype ID

AB2C8_139_spg164

Decomposition

Li2HfCl6 HfCl HfCl4

Computed at

2023-09-26 20:52:30

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: agm005999841).

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 agm005999841
data_agm005999841
_cell_length_a     5.07408
_cell_length_b     8.30042
_cell_length_c     8.30695
_cell_angle_alpha  119.98949
_cell_angle_beta   89.99628
_cell_angle_gamma  89.99971
_cell_volume       303.02308
_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
  Li1 Li 0.00001 0.00000 0.00000 1.00000
  Hf1 Hf 0.23634 0.33339 0.66674 1.00000
  Hf2 Hf 0.76365 0.66661 0.33325 1.00000
  Cl1 Cl 0.25876 0.66662 0.33326 1.00000
  Cl2 Cl 0.74125 0.33338 0.66672 1.00000
  Cl3 Cl 0.75169 0.83033 0.16801 1.00000
  Cl4 Cl 0.24832 0.16818 0.33799 1.00000
  Cl5 Cl 0.24831 0.66244 0.83040 1.00000
  Cl6 Cl 0.24830 0.16967 0.83197 1.00000
  Cl7 Cl 0.75169 0.83182 0.66198 1.00000
  Cl8 Cl 0.75169 0.33757 0.16959 1.00000
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