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Zr2Hg3S4

Alexandria ALEX

Alex-ID: agm040539459 · Space group: P-3m1 (#164)

Basic Information

Formula
Zr2Hg3S4
Alex-ID
agm040539459
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
247.88
ų
Cell a
3.6655
Å
Cell b
3.6655
Å
Cell c
21.3028
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Hg3S4
Zr
2.00 · 22.2%
Hg
3.00 · 33.3%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0313
eV/atom
Formation energy
-1.2760
eV/atom
Corrected total energy
-46.1733
eV
Raw total energy
-43.5195
eV

Electronic Structure

Indirect band gap
0.2791
eV
Direct band gap
0.5242
eV
DOS at Fermi level
0.5519
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

ZrS2 Hg

Computed at

2025-01-07 02:43:40

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: agm040539459).

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 agm040539459
data_agm040539459
_cell_length_a     3.66553
_cell_length_b     3.66553
_cell_length_c     21.30277
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       247.87883
_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
  Zr1 Zr 0.66667 0.33333 0.28290 1.00000
  Zr2 Zr 0.33333 0.66667 0.71710 1.00000
  Hg1 Hg 0.66667 0.33333 0.93400 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
  Hg3 Hg 0.33333 0.66667 0.06600 1.00000
  S1 S 0.33333 0.66667 0.35207 1.00000
  S2 S 0.00000 0.00000 0.78637 1.00000
  S3 S 0.00000 0.00000 0.21363 1.00000
  S4 S 0.66667 0.33333 0.64793 1.00000
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