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HfInHgCl6

Alexandria ALEX

Alex-ID: agm005100332 · Space group: P312 (#149)

Basic Information

Formula
HfInHgCl6
Alex-ID
agm005100332
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
301.12
ų
Cell a
7.3215
Å
Cell b
7.3219
Å
Cell c
6.4865
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfInHgCl6
Hf
1.00 · 11.1%
In
1.00 · 11.1%
Hg
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1355
eV/atom
Formation energy
-1.6271
eV/atom
Corrected total energy
-35.2511
eV
Raw total energy
-35.2511
eV

Electronic Structure

Indirect band gap
0.0982
eV
Direct band gap
0.2778
eV
DOS at Fermi level
3.6479
Total magnetisation
0.9289
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Hf(InCl3)2 InCl3 HfCl4 Hg

Computed at

2022-08-12 19:11:39.922389

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: agm005100332).

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 agm005100332
data_agm005100332
_cell_length_a     7.32147
_cell_length_b     7.32187
_cell_length_c     6.48652
_cell_angle_alpha  90.00097
_cell_angle_beta   90.00136
_cell_angle_gamma  59.99586
_cell_volume       301.12376
_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 0.33336 0.33331 0.49999 1.00000
  In1 In 0.99993 0.00002 1.00000 1.00000
  Hg1 Hg 0.66661 0.66668 0.49998 1.00000
  Cl1 Cl 0.05504 0.33998 0.27939 1.00000
  Cl2 Cl 0.33995 0.05512 0.72057 1.00000
  Cl3 Cl 0.60496 0.33997 0.72057 1.00000
  Cl4 Cl 0.05501 0.60500 0.72059 1.00000
  Cl5 Cl 0.33995 0.60492 0.27941 1.00000
  Cl6 Cl 0.60497 0.05504 0.27941 1.00000
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