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Ni2HgS3

Alexandria ALEX

Alex-ID: agm005698063 · Space group: R-3m (#166)

Basic Information

Formula
Ni2HgS3
Alex-ID
agm005698063
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
216.77
ų
Cell a
6.6656
Å
Cell b
6.6657
Å
Cell c
6.8200
Å
α angle
60.79
°
β angle
60.78
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2HgS3
Ni
4.00 · 33.3%
Hg
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0768
eV/atom
Formation energy
-0.5533
eV/atom
Corrected total energy
-55.2612
eV
Raw total energy
-51.2805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2689
eV
DOS at Fermi level
5.0759
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2203_spg166

Decomposition

Ni3S4 HgS Hg

Computed at

2023-08-25 04:13:13.956690

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: agm005698063).

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 agm005698063
data_agm005698063
_cell_length_a     6.66565
_cell_length_b     6.66566
_cell_length_c     6.81999
_cell_angle_alpha  60.78667
_cell_angle_beta   60.78254
_cell_angle_gamma  59.99846
_cell_volume       216.76994
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  Ni3 Ni 0.50000 0.50000 0.00000 1.00000
  Ni4 Ni 0.00000 0.50000 0.00000 1.00000
  Hg1 Hg 0.21249 0.21253 0.36315 1.00000
  Hg2 Hg 0.78751 0.78747 0.63685 1.00000
  S1 S 0.23595 0.73036 0.79761 1.00000
  S2 S 0.73039 0.23592 0.79761 1.00000
  S3 S 0.23591 0.23589 0.79763 1.00000
  S4 S 0.26961 0.76408 0.20239 1.00000
  S5 S 0.76405 0.26964 0.20239 1.00000
  S6 S 0.76409 0.76411 0.20237 1.00000
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