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HfSnHgI6

Alexandria ALEX

Alex-ID: agm066440798 · Space group: P-31c (#163)

Basic Information

Formula
HfSnHgI6
Alex-ID
agm066440798
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
983.38
ų
Cell a
7.7232
Å
Cell b
7.7232
Å
Cell c
19.0368
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfSnHgI6
Hf
2.00 · 11.1%
Sn
2.00 · 11.1%
Hg
2.00 · 11.1%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
-0.6588
eV/atom
Corrected total energy
-59.0945
eV
Raw total energy
-59.0945
eV

Electronic Structure

Indirect band gap
1.9935
eV
Direct band gap
2.0083
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_32_spg182

Decomposition

HfSnI6 Hg

Computed at

2024-10-16 10:17:11.439723

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: agm066440798).

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 agm066440798
data_agm066440798
_cell_length_a     7.72320
_cell_length_b     7.72320
_cell_length_c     19.03685
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       983.37813
_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 0.66667 0.33333 0.25000 1.00000
  Hf2 Hf 0.33333 0.66667 0.75000 1.00000
  Sn1 Sn 0.33333 0.66667 0.25000 1.00000
  Sn2 Sn 0.66667 0.33333 0.75000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
  I1 I 0.66160 0.63082 0.16168 1.00000
  I2 I 0.96922 0.33840 0.16168 1.00000
  I3 I 0.33840 0.96922 0.66168 1.00000
  I4 I 0.03078 0.66160 0.83832 1.00000
  I5 I 0.36918 0.33840 0.33832 1.00000
  I6 I 0.96922 0.63082 0.33832 1.00000
  I7 I 0.63082 0.96922 0.83832 1.00000
  I8 I 0.66160 0.03078 0.33832 1.00000
  I9 I 0.03078 0.36918 0.66168 1.00000
  I10 I 0.36918 0.03078 0.16168 1.00000
  I11 I 0.63082 0.66160 0.66168 1.00000
  I12 I 0.33840 0.36918 0.83832 1.00000
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