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Hf6Hg2S

Alexandria ALEX

Alex-ID: agm003494271 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Hf6Hg2S
Alex-ID
agm003494271
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
383.83
ų
Cell a
5.9203
Å
Cell b
6.7098
Å
Cell c
9.6648
Å
α angle
90.00
°
β angle
91.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6Hg2S
Hf
12.00 · 66.7%
Hg
4.00 · 22.2%
S
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1488
eV/atom
Formation energy
-0.3379
eV/atom
Corrected total energy
-135.2216
eV
Raw total energy
-133.8947
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
16.5677
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_647_spg14

Decomposition

Hf2S Hf2Hg

Computed at

2022-03-11 00:26:07.253580

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: agm003494271).

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 agm003494271
data_agm003494271
_cell_length_a     5.92030
_cell_length_b     6.70982
_cell_length_c     9.66479
_cell_angle_alpha  90.00000
_cell_angle_beta   91.25844
_cell_angle_gamma  90.00000
_cell_volume       383.83286
_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 0.87874 0.98724 0.24241 1.00000
  Hf2 Hf 0.83491 0.66028 0.53247 1.00000
  Hf3 Hf 0.85237 0.72134 0.97014 1.00000
  Hf4 Hf 0.64763 0.22134 0.52986 1.00000
  Hf5 Hf 0.66509 0.16028 0.96753 1.00000
  Hf6 Hf 0.62126 0.48724 0.25759 1.00000
  Hf7 Hf 0.12126 0.01276 0.75759 1.00000
  Hf8 Hf 0.16509 0.33972 0.46753 1.00000
  Hf9 Hf 0.14763 0.27866 0.02986 1.00000
  Hf10 Hf 0.35237 0.77866 0.47014 1.00000
  Hf11 Hf 0.33491 0.83972 0.03247 1.00000
  Hf12 Hf 0.37874 0.51276 0.74241 1.00000
  Hg1 Hg 0.90259 0.40038 0.76228 1.00000
  Hg2 Hg 0.59741 0.90038 0.73772 1.00000
  Hg3 Hg 0.40259 0.09962 0.26228 1.00000
  Hg4 Hg 0.09741 0.59962 0.23772 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.50000 1.00000
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