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Cd2In9Hg4

Alexandria ALEX

Alex-ID: agm005641779 · Space group: C2/m (#12)

Basic Information

Formula
Cd2In9Hg4
Alex-ID
agm005641779
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
399.55
ų
Cell a
7.4648
Å
Cell b
3.3830
Å
Cell c
16.2163
Å
α angle
90.76
°
β angle
89.85
°
γ angle
102.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2In9Hg4
Cd
2.00 · 13.3%
In
9.00 · 60.0%
Hg
4.00 · 26.7%

Energy & Stability

Energy above hull
0.0664
eV/atom
Formation energy
0.0613
eV/atom
Corrected total energy
-27.2978
eV
Raw total energy
-27.2978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2511
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C9_111_spg12

Decomposition

Cd4In3 CdIn6 Hg

Computed at

2023-06-15 16:29:45.184404

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: agm005641779).

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 agm005641779
data_agm005641779
_cell_length_a     7.46480
_cell_length_b     3.38305
_cell_length_c     16.21631
_cell_angle_alpha  90.76246
_cell_angle_beta   89.84923
_cell_angle_gamma  102.64918
_cell_volume       399.54791
_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 0.28606 0.64172 0.79535 1.00000
  Cd2 Cd 0.71394 0.35828 0.20465 1.00000
  In1 In 0.04158 0.02260 0.29843 1.00000
  In2 In 0.95842 0.97740 0.70157 1.00000
  In3 In 0.97197 0.97267 0.89741 1.00000
  In4 In 0.02803 0.02733 0.10259 1.00000
  In5 In 0.31120 0.65748 0.60223 1.00000
  In6 In 0.68880 0.34252 0.39777 1.00000
  In7 In 0.68201 0.34137 0.01071 1.00000
  In8 In 0.31799 0.65863 0.98929 1.00000
  In9 In 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.33481 0.66727 0.40452 1.00000
  Hg2 Hg 0.66519 0.33273 0.59548 1.00000
  Hg3 Hg 0.63320 0.31779 0.80518 1.00000
  Hg4 Hg 0.36680 0.68221 0.19482 1.00000
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