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Cu2SnHgS4

Alexandria ALEX

Alex-ID: agm033235481 · Space group: Pc (#7)

Basic Information

Formula
Cu2SnHgS4
Alex-ID
agm033235481
Elements
4
Sites
16
Space group
Pc (#7)
Crystal system
monoclinic
Volume
351.92
ų
Cell a
6.5168
Å
Cell b
6.8554
Å
Cell c
10.2144
Å
α angle
90.00
°
β angle
129.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2SnHgS4
Cu
4.00 · 25.0%
Sn
2.00 · 12.5%
Hg
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-0.5966
eV/atom
Corrected total energy
-67.9332
eV
Raw total energy
-62.6255
eV

Electronic Structure

Indirect band gap
0.0447
eV
Direct band gap
0.0447
eV
DOS at Fermi level
1.5554
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_48_spg20

Decomposition

SnS2 Cu3SnS4 Hg HgS

Computed at

2025-01-01 09:23:01

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: agm033235481).

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 agm033235481
data_agm033235481
_cell_length_a     6.51684
_cell_length_b     6.85542
_cell_length_c     10.21444
_cell_angle_alpha  90.00000
_cell_angle_beta   129.54051
_cell_angle_gamma  90.00000
_cell_volume       351.91589
_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
  Cu1 Cu 0.73205 0.32304 0.75027 1.00000
  Cu2 Cu 0.73205 0.67696 0.25027 1.00000
  Cu3 Cu 0.47837 0.83440 0.50119 1.00000
  Cu4 Cu 0.47837 0.16560 0.00119 1.00000
  Sn1 Sn 0.97785 0.16628 0.49895 1.00000
  Sn2 Sn 0.97785 0.83372 0.99895 1.00000
  Hg1 Hg 0.23425 0.33270 0.24903 1.00000
  Hg2 Hg 0.23425 0.66730 0.74903 1.00000
  S1 S 0.09877 0.31323 0.76216 1.00000
  S2 S 0.62212 0.35060 0.23796 1.00000
  S3 S 0.62212 0.64940 0.73796 1.00000
  S4 S 0.09877 0.68677 0.26216 1.00000
  S5 S 0.37857 0.15254 0.52026 1.00000
  S6 S 0.37857 0.84746 0.02026 1.00000
  S7 S 0.81375 0.83413 0.48015 1.00000
  S8 S 0.81375 0.16587 0.98015 1.00000
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