Navigation

HEAS Data Platform · Materials Science Database

Hf2HCl2

Alexandria ALEX

Alex-ID: agm002983142 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Hf2HCl2
Alex-ID
agm002983142
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
160.72
ų
Cell a
7.0630
Å
Cell b
7.0630
Å
Cell c
3.2218
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
1.2154
eV/atom
Formation energy
-0.1708
eV/atom
Corrected total energy
-53.0163
eV
Raw total energy
-53.0163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2578
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Hf4H7 HfCl4 HfCl

Computed at

2023-03-25 23:07:47.185336

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: agm002983142).

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 agm002983142
data_agm002983142
_cell_length_a     7.06297
_cell_length_b     7.06297
_cell_length_c     3.22180
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       160.72114
_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
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.50000 0.50000 0.00000 1.00000
  Hf1 Hf 0.33153 0.83153 0.00000 1.00000
  Hf2 Hf 0.83153 0.66847 0.00000 1.00000
  Hf3 Hf 0.66847 0.16847 0.00000 1.00000
  Hf4 Hf 0.16847 0.33153 0.00000 1.00000
  Cl1 Cl 0.13905 0.63905 0.50000 1.00000
  Cl2 Cl 0.63905 0.86095 0.50000 1.00000
  Cl3 Cl 0.86095 0.36095 0.50000 1.00000
  Cl4 Cl 0.36095 0.13905 0.50000 1.00000
Get direct link