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Cs2SnHg6

Alexandria ALEX

Alex-ID: agm097843645 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Cs2SnHg6
Alex-ID
agm097843645
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
351.01
ų
Cell a
5.6666
Å
Cell b
5.6666
Å
Cell c
10.9315
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2SnHg6
Cs
2.00 · 22.2%
Sn
1.00 · 11.1%
Hg
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0933
eV/atom
Formation energy
-0.0988
eV/atom
Corrected total energy
-8.7701
eV
Raw total energy
-8.7701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
5.1557
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

Cs2Hg7 CsSn Cs4Sn21Hg2

Computed at

2025-04-08 14:14:19

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: agm097843645).

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 agm097843645
data_agm097843645
_cell_length_a     5.66659
_cell_length_b     5.66659
_cell_length_c     10.93155
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       351.01457
_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
  Cs1 Cs 0.00000 0.00000 0.75181 1.00000
  Cs2 Cs 0.00000 0.00000 0.24819 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.67977 1.00000
  Hg2 Hg 0.50000 0.50000 0.32023 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.00000 0.50000 0.50000 1.00000
  Hg5 Hg 0.50000 0.00000 0.00000 1.00000
  Hg6 Hg 0.50000 0.00000 0.50000 1.00000
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