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CdIn5Hg6

Alexandria ALEX

Alex-ID: agm003676152 · Space group: P-1 (#2)

Basic Information

Formula
CdIn5Hg6
Alex-ID
agm003676152
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
321.35
ų
Cell a
7.6686
Å
Cell b
6.3605
Å
Cell c
8.6933
Å
α angle
62.68
°
β angle
74.84
°
γ angle
58.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdIn5Hg6
Cd
1.00 · 8.3%
In
5.00 · 41.7%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0580
eV/atom
Formation energy
0.0544
eV/atom
Corrected total energy
-16.2845
eV
Raw total energy
-16.2845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_73_spg2

Decomposition

Cd4In3 CdIn6 Hg

Computed at

2022-04-09 20:30:12.608185

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: agm003676152).

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 agm003676152
data_agm003676152
_cell_length_a     7.66856
_cell_length_b     6.36048
_cell_length_c     8.69334
_cell_angle_alpha  62.68234
_cell_angle_beta   74.83521
_cell_angle_gamma  58.57876
_cell_volume       321.34964
_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
  In1 In 0.49852 0.17205 0.65917 1.00000
  In2 In 0.00218 0.33539 0.33158 1.00000
  In3 In 0.50000 0.50000 0.00000 1.00000
  In4 In 0.99782 0.66461 0.66842 1.00000
  In5 In 0.50148 0.82795 0.34083 1.00000
  Hg1 Hg 0.75316 0.08497 0.32861 1.00000
  Hg2 Hg 0.24471 0.59411 0.32889 1.00000
  Hg3 Hg 0.25266 0.24144 0.00017 1.00000
  Hg4 Hg 0.74734 0.75856 0.99983 1.00000
  Hg5 Hg 0.75529 0.40589 0.67111 1.00000
  Hg6 Hg 0.24684 0.91503 0.67139 1.00000
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