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NbHgS2

Alexandria ALEX

Alex-ID: agm003138317 · Space group: C2/c (#15)

Basic Information

Formula
NbHgS2
Alex-ID
agm003138317
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
209.44
ų
Cell a
9.6303
Å
Cell b
6.3839
Å
Cell c
6.3839
Å
α angle
112.14
°
β angle
132.70
°
γ angle
47.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbHgS2
S
4.00 · 50.0%
Nb
2.00 · 25.0%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2966
eV/atom
Formation energy
-0.8116
eV/atom
Corrected total energy
-43.8639
eV
Raw total energy
-41.2100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1697
eV
DOS at Fermi level
1.8740
Total magnetisation
1.9985
μB

Additional Information

Prototype ID

ABC2_2556_spg15

Decomposition

Nb27S50 HgS Hg

Computed at

2015-10-28 21:46:12

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: agm003138317).

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 agm003138317
data_agm003138317
_cell_length_a     9.63028
_cell_length_b     6.38386
_cell_length_c     6.38386
_cell_angle_alpha  112.13616
_cell_angle_beta   132.70086
_cell_angle_gamma  47.29914
_cell_volume       209.44215
_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
  S1 S 0.32856 0.16360 0.11883 1.00000
  S2 S 0.17144 0.61883 0.66360 1.00000
  S3 S 0.67144 0.83640 0.88117 1.00000
  S4 S 0.82856 0.38117 0.33640 1.00000
  Nb1 Nb 0.75000 0.80719 0.30719 1.00000
  Nb2 Nb 0.25000 0.19281 0.69281 1.00000
  Hg1 Hg 0.75000 0.22941 0.72941 1.00000
  Hg2 Hg 0.25000 0.77059 0.27059 1.00000
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