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Cd3In3Hg2

Alexandria ALEX

Alex-ID: agm005572997 · Space group: R32 (#155)

Alexandria Database API

Basic Information

Formula
Cd3In3Hg2
Alex-ID
agm005572997
Elements
3
Sites
8
Space group
R32 (#155)
Crystal system
trigonal
Volume
204.94
ų
Cell a
6.0463
Å
Cell b
6.0463
Å
Cell c
6.0463
Å
α angle
103.63
°
β angle
103.63
°
γ angle
76.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3In3Hg2
Cd
3.00 · 37.5%
In
3.00 · 37.5%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0546
eV/atom
Formation energy
0.0514
eV/atom
Corrected total energy
-11.3904
eV
Raw total energy
-11.3904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2693
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_177_spg155

Decomposition

Cd4In3 CdIn6 Hg

Computed at

2023-06-05 12:59:25.629182

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: agm005572997).

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 agm005572997
data_agm005572997
_cell_length_a     6.04631
_cell_length_b     6.04631
_cell_length_c     6.04631
_cell_angle_alpha  103.62910
_cell_angle_beta   103.62910
_cell_angle_gamma  76.37090
_cell_volume       204.93634
_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 0.26183 0.73817 0.50000 1.00000
  Cd2 Cd 0.50000 0.26183 0.26183 1.00000
  Cd3 Cd 0.73817 0.50000 0.73817 1.00000
  In1 In 0.25403 0.74597 1.00000 1.00000
  In2 In 1.00000 0.25403 0.25403 1.00000
  In3 In 0.74597 1.00000 0.74597 1.00000
  Hg1 Hg 0.23695 0.23695 0.76305 1.00000
  Hg2 Hg 0.76305 0.76305 0.23695 1.00000
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