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Hf3SCl7

Alexandria ALEX

Alex-ID: agm002237726 · Space group: P3m1 (#156)

Basic Information

Formula
Hf3SCl7
Alex-ID
agm002237726
Elements
3
Sites
11
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
294.67
ų
Cell a
6.8348
Å
Cell b
7.0557
Å
Cell c
7.0557
Å
α angle
120.00
°
β angle
90.02
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3SCl7
S
1.00 · 9.1%
Hf
3.00 · 27.3%
Cl
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1065
eV/atom
Formation energy
-2.0715
eV/atom
Corrected total energy
-65.5515
eV
Raw total energy
-64.8881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.1179
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB3C7_0_spg156

Decomposition

HfS HfCl4 HfCl

Computed at

2023-03-26 23:09:59.717986

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: agm002237726).

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 agm002237726
data_agm002237726
_cell_length_a     6.83483
_cell_length_b     7.05573
_cell_length_c     7.05574
_cell_angle_alpha  119.99989
_cell_angle_beta   90.01718
_cell_angle_gamma  89.98591
_cell_volume       294.67488
_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
  S1 S 0.54385 0.66670 0.33327 1.00000
  Hf1 Hf 0.77986 0.35380 0.17691 1.00000
  Hf2 Hf 0.77984 0.82310 0.17689 1.00000
  Hf3 Hf 0.77986 0.82309 0.64619 1.00000
  Cl1 Cl 0.00465 0.99978 0.49996 1.00000
  Cl2 Cl 0.00464 0.50007 0.49994 1.00000
  Cl3 Cl 0.00429 0.99997 0.00005 1.00000
  Cl4 Cl 0.57116 0.66729 0.83358 1.00000
  Cl5 Cl 0.57116 0.16639 0.33268 1.00000
  Cl6 Cl 0.57114 0.16639 0.83358 1.00000
  Cl7 Cl 0.00465 0.50006 0.00023 1.00000
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