Navigation

HEAS Data Platform · Materials Science Database

Cd3Sn2Hg5

Alexandria ALEX

Alex-ID: agm005605091 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Cd3Sn2Hg5
Alex-ID
agm005605091
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
532.43
ų
Cell a
5.6237
Å
Cell b
11.6347
Å
Cell c
11.6345
Å
α angle
132.73
°
β angle
97.04
°
γ angle
97.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3Sn2Hg5
Cd
6.00 · 30.0%
Sn
4.00 · 20.0%
Hg
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0848
eV/atom
Formation energy
0.0848
eV/atom
Corrected total energy
-23.4664
eV
Raw total energy
-23.4664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0276
eV
DOS at Fermi level
5.8741
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_200_spg15

Decomposition

Cd Sn Hg

Computed at

2023-06-26 08:20:56.446940

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: agm005605091).

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 agm005605091
data_agm005605091
_cell_length_a     5.62365
_cell_length_b     11.63466
_cell_length_c     11.63445
_cell_angle_alpha  132.72545
_cell_angle_beta   97.04110
_cell_angle_gamma  97.04238
_cell_volume       532.43129
_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
  Cd1 Cd 0.66274 0.48532 0.80027 1.00000
  Cd2 Cd 0.16275 0.80027 0.48532 1.00000
  Cd3 Cd 0.33726 0.51468 0.19973 1.00000
  Cd4 Cd 0.83725 0.19973 0.51468 1.00000
  Cd5 Cd 0.25000 0.03493 0.96507 1.00000
  Cd6 Cd 0.75000 0.96507 0.03493 1.00000
  Sn1 Sn 0.83693 0.58397 0.12596 1.00000
  Sn2 Sn 0.33695 0.12596 0.58397 1.00000
  Sn3 Sn 0.16307 0.41603 0.87404 1.00000
  Sn4 Sn 0.66305 0.87404 0.41603 1.00000
  Hg1 Hg 0.55455 0.23219 0.92848 1.00000
  Hg2 Hg 0.05454 0.92847 0.23219 1.00000
  Hg3 Hg 0.44545 0.76781 0.07152 1.00000
  Hg4 Hg 0.94546 0.07153 0.76781 1.00000
  Hg5 Hg 0.98584 0.69138 0.78775 1.00000
  Hg6 Hg 0.01416 0.30862 0.21225 1.00000
  Hg7 Hg 0.75000 0.56192 0.43809 1.00000
  Hg8 Hg 0.25000 0.43808 0.56191 1.00000
  Hg9 Hg 0.51416 0.21225 0.30862 1.00000
  Hg10 Hg 0.48584 0.78775 0.69138 1.00000
Get direct link