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Rb2Zn2HgS4

Alexandria ALEX

Alex-ID: agm004563809 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Zn2HgS4
Alex-ID
agm004563809
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
232.54
ų
Cell a
3.9368
Å
Cell b
7.5441
Å
Cell c
8.5148
Å
α angle
108.53
°
β angle
103.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Zn2HgS4
Rb
2.00 · 22.2%
Zn
2.00 · 22.2%
Hg
1.00 · 11.1%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0535
eV/atom
Formation energy
-1.0686
eV/atom
Corrected total energy
-30.9798
eV
Raw total energy
-28.3260
eV

Electronic Structure

Indirect band gap
1.1268
eV
Direct band gap
1.1268
eV
DOS at Fermi level
-0.0039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_134_spg12

Decomposition

Rb2HgS2 ZnS

Computed at

2022-06-19 21:47:29.596088

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: agm004563809).

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 agm004563809
data_agm004563809
_cell_length_a     3.93678
_cell_length_b     7.54413
_cell_length_c     8.51476
_cell_angle_alpha  108.53229
_cell_angle_beta   103.36618
_cell_angle_gamma  90.00000
_cell_volume       232.53507
_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
  Rb1 Rb 0.12465 0.52569 0.24930 1.00000
  Rb2 Rb 0.87535 0.47431 0.75070 1.00000
  Zn1 Zn 0.67610 0.99241 0.35220 1.00000
  Zn2 Zn 0.32390 0.00759 0.64780 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  S1 S 0.22017 0.18064 0.44034 1.00000
  S2 S 0.77983 0.81936 0.55966 1.00000
  S3 S 0.53430 0.79209 0.06861 1.00000
  S4 S 0.46570 0.20791 0.93139 1.00000
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