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Ni4Hg4S3

Alexandria ALEX

Alex-ID: agm009974209 · Space group: P-1 (#2)

Basic Information

Formula
Ni4Hg4S3
Alex-ID
agm009974209
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
217.03
ų
Cell a
3.3502
Å
Cell b
3.6634
Å
Cell c
19.8876
Å
α angle
90.63
°
β angle
89.61
°
γ angle
117.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni4Hg4S3
Ni
4.00 · 36.4%
Hg
4.00 · 36.4%
S
3.00 · 27.3%

Energy & Stability

Energy above hull
0.2093
eV/atom
Formation energy
-0.2097
eV/atom
Corrected total energy
-39.2686
eV
Raw total energy
-37.2783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
7.6532
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_602_spg2

Decomposition

Ni3S2 Hg NiS

Computed at

2024-04-06 15:06:25

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: agm009974209).

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 agm009974209
data_agm009974209
_cell_length_a     3.35024
_cell_length_b     3.66343
_cell_length_c     19.88755
_cell_angle_alpha  90.63190
_cell_angle_beta   89.60970
_cell_angle_gamma  117.22470
_cell_volume       217.03389
_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 0.68537 0.37521 0.04581 1.00000
  Ni2 Ni 0.31463 0.62479 0.95419 1.00000
  Ni3 Ni 0.19540 0.36745 0.74294 1.00000
  Ni4 Ni 0.80460 0.63255 0.25706 1.00000
  Hg1 Hg 0.24847 0.51127 0.14933 1.00000
  Hg2 Hg 0.50570 0.00046 0.57310 1.00000
  Hg3 Hg 0.49430 0.99954 0.42690 1.00000
  Hg4 Hg 0.75153 0.48873 0.85067 1.00000
  S1 S 0.48570 0.99728 0.28932 1.00000
  S2 S 0.51430 0.00272 0.71068 1.00000
  S3 S 0.00000 0.00000 0.00000 1.00000
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