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Cd2SnHg

Alexandria ALEX

Alex-ID: agm002813232 · Space group: I-42d (#122)

Basic Information

Formula
Cd2SnHg
Alex-ID
agm002813232
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
206.68
ų
Cell a
4.3973
Å
Cell b
4.3973
Å
Cell c
11.1319
Å
α angle
78.61
°
β angle
78.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2SnHg
Cd
4.00 · 50.0%
Hg
2.00 · 25.0%
Sn
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0956
eV/atom
Formation energy
0.0956
eV/atom
Corrected total energy
-11.6568
eV
Raw total energy
-11.6568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4415
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Cd Sn Hg

Computed at

2016-11-03 18:51:45

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: agm002813232).

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 agm002813232
data_agm002813232
_cell_length_a     4.39733
_cell_length_b     4.39733
_cell_length_c     11.13189
_cell_angle_alpha  78.60859
_cell_angle_beta   78.60859
_cell_angle_gamma  90.00000
_cell_volume       206.68454
_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 0.62961 0.12500 0.25000 1.00000
  Cd2 Cd 0.12039 0.62500 0.25000 1.00000
  Cd3 Cd 0.37500 0.37039 0.75000 1.00000
  Cd4 Cd 0.87500 0.87961 0.75000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.75000 0.25000 0.50000 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Sn2 Sn 0.25000 0.75000 0.50000 1.00000
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