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Cd6In2Hg

Alexandria ALEX

Alex-ID: agm005604645 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Cd6In2Hg
Alex-ID
agm005604645
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
217.65
ų
Cell a
3.2487
Å
Cell b
8.6109
Å
Cell c
8.6109
Å
α angle
68.61
°
β angle
78.49
°
γ angle
78.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd6In2Hg
Cd
6.00 · 66.7%
In
2.00 · 22.2%
Hg
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0469
eV/atom
Formation energy
0.0450
eV/atom
Corrected total energy
-11.0364
eV
Raw total energy
-11.0364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
2.9920
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_673_spg71

Decomposition

Cd4In3 Cd Hg

Computed at

2023-07-06 16:57:23.939239

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: agm005604645).

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 agm005604645
data_agm005604645
_cell_length_a     3.24871
_cell_length_b     8.61086
_cell_length_c     8.61087
_cell_angle_alpha  68.61150
_cell_angle_beta   78.48896
_cell_angle_gamma  78.48897
_cell_volume       217.64871
_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 0.18132 0.65756 0.97782 1.00000
  Cd2 Cd 0.81868 0.02218 0.34244 1.00000
  Cd3 Cd 0.81868 0.34244 0.02218 1.00000
  Cd4 Cd 0.50000 0.70955 0.29045 1.00000
  Cd5 Cd 0.18132 0.97782 0.65756 1.00000
  Cd6 Cd 0.50000 0.29045 0.70955 1.00000
  In1 In 0.13933 0.35938 0.35938 1.00000
  In2 In 0.86067 0.64062 0.64062 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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