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Hf2HCl2

Alexandria ALEX

Alex-ID: agm006413745 · Space group: C2/m (#12)

Basic Information

Formula
Hf2HCl2
Alex-ID
agm006413745
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
189.37
ų
Cell a
10.6862
Å
Cell b
10.6862
Å
Cell c
5.7251
Å
α angle
68.13
°
β angle
68.13
°
γ angle
18.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2HCl2
Hf
4.00 · 40.0%
H
2.00 · 20.0%
Cl
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0586
eV/atom
Formation energy
-1.3276
eV/atom
Corrected total energy
-64.5843
eV
Raw total energy
-64.5843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0403
eV
DOS at Fermi level
2.6983
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5097_spg2

Decomposition

Hf4H7 HfCl4 HfCl

Computed at

2024-03-01 04:58:45.882425

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: agm006413745).

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 agm006413745
data_agm006413745
_cell_length_a     10.68622
_cell_length_b     10.68622
_cell_length_c     5.72514
_cell_angle_alpha  68.12626
_cell_angle_beta   68.12626
_cell_angle_gamma  18.22654
_cell_volume       189.37144
_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 0.18611 0.18611 0.07461 1.00000
  Hf2 Hf 0.81389 0.81389 0.92539 1.00000
  Hf3 Hf 0.31656 0.31656 0.42716 1.00000
  Hf4 Hf 0.68344 0.68344 0.57284 1.00000
  H1 H 0.21595 0.21595 0.67921 1.00000
  H2 H 0.78405 0.78405 0.32079 1.00000
  Cl1 Cl 0.09641 0.09641 0.52930 1.00000
  Cl2 Cl 0.90359 0.90359 0.47070 1.00000
  Cl3 Cl 0.40536 0.40536 0.97112 1.00000
  Cl4 Cl 0.59464 0.59464 0.02888 1.00000
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