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Cd2In5Hg6

Alexandria ALEX

Alex-ID: agm005654326 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Cd2In5Hg6
Alex-ID
agm005654326
Elements
3
Sites
26
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
693.27
ų
Cell a
8.9890
Å
Cell b
8.9890
Å
Cell c
12.9934
Å
α angle
89.36
°
β angle
89.36
°
γ angle
41.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2In5Hg6
Cd
4.00 · 15.4%
In
10.00 · 38.5%
Hg
12.00 · 46.2%

Energy & Stability

Energy above hull
0.0706
eV/atom
Formation energy
0.0673
eV/atom
Corrected total energy
-33.9722
eV
Raw total energy
-33.9722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3350
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_82_spg15

Decomposition

Cd4In3 CdIn6 Hg

Computed at

2023-06-22 03:54:14.199554

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: agm005654326).

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 agm005654326
data_agm005654326
_cell_length_a     8.98896
_cell_length_b     8.98896
_cell_length_c     12.99336
_cell_angle_alpha  89.36312
_cell_angle_beta   89.36312
_cell_angle_gamma  41.32877
_cell_volume       693.27077
_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 0.37380 0.03580 0.59002 1.00000
  Cd2 Cd 0.96420 0.62620 0.90998 1.00000
  Cd3 Cd 0.62620 0.96420 0.40998 1.00000
  Cd4 Cd 0.03580 0.37380 0.09002 1.00000
  In1 In 0.72351 0.39814 0.96173 1.00000
  In2 In 0.60186 0.27649 0.53827 1.00000
  In3 In 0.27649 0.60186 0.03827 1.00000
  In4 In 0.39814 0.72351 0.46173 1.00000
  In5 In 0.88076 0.80938 0.66587 1.00000
  In6 In 0.19062 0.11924 0.83413 1.00000
  In7 In 0.11924 0.19062 0.33413 1.00000
  In8 In 0.80938 0.88076 0.16587 1.00000
  In9 In 0.46034 0.53966 0.75000 1.00000
  In10 In 0.53966 0.46034 0.25000 1.00000
  Hg1 Hg 0.04927 0.02016 0.63779 1.00000
  Hg2 Hg 0.97984 0.95073 0.86221 1.00000
  Hg3 Hg 0.95073 0.97984 0.36221 1.00000
  Hg4 Hg 0.02016 0.04927 0.13779 1.00000
  Hg5 Hg 0.35279 0.29768 0.73964 1.00000
  Hg6 Hg 0.70232 0.64721 0.76036 1.00000
  Hg7 Hg 0.64721 0.70232 0.26036 1.00000
  Hg8 Hg 0.29768 0.35279 0.23964 1.00000
  Hg9 Hg 0.86278 0.46096 0.53582 1.00000
  Hg10 Hg 0.53904 0.13722 0.96418 1.00000
  Hg11 Hg 0.13722 0.53904 0.46418 1.00000
  Hg12 Hg 0.46096 0.86278 0.03582 1.00000
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