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Cd6In3Hg5

Alexandria ALEX

Alex-ID: agm005705276 · Space group: Immm (#71)

Basic Information

Formula
Cd6In3Hg5
Alex-ID
agm005705276
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
354.49
ų
Cell a
4.9278
Å
Cell b
8.8536
Å
Cell c
8.8536
Å
α angle
80.11
°
β angle
73.84
°
γ angle
73.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd6In3Hg5
Cd
6.00 · 42.9%
In
3.00 · 21.4%
Hg
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0659
eV/atom
Formation energy
0.0641
eV/atom
Corrected total energy
-14.7577
eV
Raw total energy
-14.7577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5322
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_18_spg71

Decomposition

Cd4In3 Cd Hg

Computed at

2023-06-30 08:35:48.231877

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: agm005705276).

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 agm005705276
data_agm005705276
_cell_length_a     4.92784
_cell_length_b     8.85364
_cell_length_c     8.85364
_cell_angle_alpha  80.10921
_cell_angle_beta   73.84156
_cell_angle_gamma  73.84156
_cell_volume       354.49422
_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 0.50000 0.64547 0.35453 1.00000
  Cd2 Cd 0.50000 0.35453 0.64547 1.00000
  Cd3 Cd 0.85169 0.43268 0.86393 1.00000
  Cd4 Cd 0.14831 0.56732 0.13607 1.00000
  Cd5 Cd 0.85169 0.86393 0.43268 1.00000
  Cd6 Cd 0.14831 0.13607 0.56732 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.72901 0.27099 0.27099 1.00000
  In3 In 0.27099 0.72901 0.72901 1.00000
  Hg1 Hg 0.62934 0.73925 0.00208 1.00000
  Hg2 Hg 0.37066 0.26075 0.99792 1.00000
  Hg3 Hg 0.62934 0.00208 0.73925 1.00000
  Hg4 Hg 0.37067 0.99792 0.26075 1.00000
  Hg5 Hg 0.00000 0.50000 0.50000 1.00000
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