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CsSn5Hg3

Alexandria ALEX

Alex-ID: agm072219082 · Space group: P1 (#1)

Basic Information

Formula
CsSn5Hg3
Alex-ID
agm072219082
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
306.99
ų
Cell a
8.9383
Å
Cell b
7.1660
Å
Cell c
6.5958
Å
α angle
52.77
°
β angle
69.80
°
γ angle
88.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSn5Hg3
Cs
1.00 · 11.1%
Sn
5.00 · 55.6%
Hg
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1215
eV/atom
Formation energy
-0.0222
eV/atom
Corrected total energy
-22.1529
eV
Raw total energy
-22.1529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5333
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1100_spg1

Decomposition

Cs5Hg19 Cs4Sn21Hg2 Hg

Computed at

2024-09-25 01:44:01.565685

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: agm072219082).

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 agm072219082
data_agm072219082
_cell_length_a     8.93833
_cell_length_b     7.16598
_cell_length_c     6.59585
_cell_angle_alpha  52.76872
_cell_angle_beta   69.79585
_cell_angle_gamma  87.99962
_cell_volume       306.99449
_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 0.88767 0.90575 0.27421 1.00000
  Sn1 Sn 0.43202 0.89305 0.69186 1.00000
  Sn2 Sn 0.69037 0.16367 0.68959 1.00000
  Sn3 Sn 0.35298 0.83686 0.25295 1.00000
  Sn4 Sn 0.63805 0.58219 0.14785 1.00000
  Sn5 Sn 0.32439 0.29502 0.70773 1.00000
  Hg1 Hg 0.50706 0.35790 0.98631 1.00000
  Hg2 Hg 0.05646 0.67646 0.84610 1.00000
  Hg3 Hg 0.11103 0.28907 0.40343 1.00000
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