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HfCl3

Alexandria ALEX

Alex-ID: agm010212966 · Space group: R-3c (#167)

Basic Information

Formula
HfCl3
Alex-ID
agm010212966
Elements
2
Sites
8
Space group
R-3c (#167)
Crystal system
trigonal
Volume
209.37
ų
Cell a
6.8650
Å
Cell b
6.8650
Å
Cell c
6.8650
Å
α angle
56.33
°
β angle
56.33
°
γ angle
56.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfCl3
Hf
2.00 · 25.0%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2177
eV/atom
Formation energy
-1.9651
eV/atom
Corrected total energy
-43.1508
eV
Raw total energy
-43.1508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5507
Total magnetisation
2.0219
μB

Additional Information

Prototype ID

AB3_8_spg74

Decomposition

HfCl HfCl4

Computed at

2024-03-10 11:31:12.082277

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: agm010212966).

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 agm010212966
data_agm010212966
_cell_length_a     6.86497
_cell_length_b     6.86497
_cell_length_c     6.86497
_cell_angle_alpha  56.33446
_cell_angle_beta   56.33446
_cell_angle_gamma  56.33446
_cell_volume       209.37357
_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
  Hf2 Hf 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.75000 0.38533 0.11467 1.00000
  Cl2 Cl 0.38533 0.11467 0.75000 1.00000
  Cl3 Cl 0.88533 0.25000 0.61467 1.00000
  Cl4 Cl 0.61467 0.88533 0.25000 1.00000
  Cl5 Cl 0.25000 0.61467 0.88533 1.00000
  Cl6 Cl 0.11467 0.75000 0.38533 1.00000
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