Navigation

HEAS Data Platform · Materials Science Database

CdSnHg5

Alexandria ALEX

Alex-ID: agm005751798 · Space group: C2/c (#15)

Basic Information

Formula
CdSnHg5
Alex-ID
agm005751798
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
378.26
ų
Cell a
6.0951
Å
Cell b
7.5195
Å
Cell c
10.3359
Å
α angle
111.33
°
β angle
118.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdSnHg5
Cd
2.00 · 14.3%
Sn
2.00 · 14.3%
Hg
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0933
eV/atom
Formation energy
0.0933
eV/atom
Corrected total energy
-12.1560
eV
Raw total energy
-12.1560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0750
eV
DOS at Fermi level
4.0022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_827_spg15

Decomposition

Cd Sn Hg

Computed at

2023-07-13 23:20:04.954926

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: agm005751798).

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 agm005751798
data_agm005751798
_cell_length_a     6.09511
_cell_length_b     7.51950
_cell_length_c     10.33587
_cell_angle_alpha  111.33112
_cell_angle_beta   118.66496
_cell_angle_gamma  90.00000
_cell_volume       378.25564
_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 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.75000 0.23488 0.50000 1.00000
  Sn2 Sn 0.25000 0.76512 0.50000 1.00000
  Hg1 Hg 0.47703 0.74098 0.82476 1.00000
  Hg2 Hg 0.38449 0.82346 0.23315 1.00000
  Hg3 Hg 0.97703 0.58378 0.82476 1.00000
  Hg4 Hg 0.75000 0.67779 0.50000 1.00000
  Hg5 Hg 0.11551 0.09032 0.76685 1.00000
  Hg6 Hg 0.88449 0.90968 0.23315 1.00000
  Hg7 Hg 0.25000 0.32221 0.50000 1.00000
  Hg8 Hg 0.02297 0.41622 0.17524 1.00000
  Hg9 Hg 0.61551 0.17654 0.76685 1.00000
  Hg10 Hg 0.52297 0.25902 0.17524 1.00000
Get direct link