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Hf(SCl2)2

Alexandria ALEX

Alex-ID: agm005996429 · Space group: C2/m (#12)

Basic Information

Formula
Hf(SCl2)2
Alex-ID
agm005996429
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
237.81
ų
Cell a
3.6282
Å
Cell b
6.4627
Å
Cell c
10.4295
Å
α angle
98.94
°
β angle
100.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(SCl2)2
Hf
1.00 · 14.3%
S
2.00 · 28.6%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0967
eV/atom
Formation energy
-1.6731
eV/atom
Corrected total energy
-34.9355
eV
Raw total energy
-33.6085
eV

Electronic Structure

Indirect band gap
0.1788
eV
Direct band gap
0.5972
eV
DOS at Fermi level
1.9595
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2653_spg12

Decomposition

HfS11 S8Cl HfCl4

Computed at

2023-10-16 05:31:11

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: agm005996429).

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 agm005996429
data_agm005996429
_cell_length_a     3.62819
_cell_length_b     6.46274
_cell_length_c     10.42949
_cell_angle_alpha  98.93892
_cell_angle_beta   100.01689
_cell_angle_gamma  89.99981
_cell_volume       237.80676
_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
  S1 S 0.24943 0.41483 0.49887 1.00000
  S2 S 0.75057 0.58517 0.50113 1.00000
  Cl1 Cl 0.09200 0.82120 0.18399 1.00000
  Cl2 Cl 0.90800 0.17880 0.81601 1.00000
  Cl3 Cl 0.44670 0.75877 0.89340 1.00000
  Cl4 Cl 0.55330 0.24123 0.10660 1.00000
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