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Cd2In5Hg12

Alexandria ALEX

Alex-ID: agm005642779 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Cd2In5Hg12
Alex-ID
agm005642779
Elements
3
Sites
19
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
505.83
ų
Cell a
5.2547
Å
Cell b
12.1303
Å
Cell c
12.1303
Å
α angle
42.02
°
β angle
78.58
°
γ angle
78.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2In5Hg12
Cd
2.00 · 10.5%
In
5.00 · 26.3%
Hg
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0611
eV/atom
Formation energy
0.0588
eV/atom
Corrected total energy
-18.9087
eV
Raw total energy
-18.9087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2089
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_247_spg12

Decomposition

Cd4In3 CdIn6 Hg

Computed at

2023-06-23 08:42:05.073958

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: agm005642779).

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 agm005642779
data_agm005642779
_cell_length_a     5.25471
_cell_length_b     12.13031
_cell_length_c     12.13031
_cell_angle_alpha  42.02393
_cell_angle_beta   78.57844
_cell_angle_gamma  78.57844
_cell_volume       505.83240
_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 1.00000 0.24748 0.75252 1.00000
  Cd2 Cd 0.00000 0.75252 0.24748 1.00000
  In1 In 0.31858 0.18267 0.18267 1.00000
  In2 In 0.69932 0.30163 0.30163 1.00000
  In3 In 0.50000 0.00000 0.00000 1.00000
  In4 In 0.30068 0.69837 0.69837 1.00000
  In5 In 0.68142 0.81733 0.81733 1.00000
  Hg1 Hg 0.10256 0.89847 0.89847 1.00000
  Hg2 Hg 0.20569 0.53165 0.06147 1.00000
  Hg3 Hg 0.20569 0.06147 0.53165 1.00000
  Hg4 Hg 0.58148 0.63004 0.20043 1.00000
  Hg5 Hg 0.58148 0.20043 0.63004 1.00000
  Hg6 Hg 0.09458 0.40639 0.40639 1.00000
  Hg7 Hg 0.90542 0.59361 0.59361 1.00000
  Hg8 Hg 0.41852 0.36996 0.79957 1.00000
  Hg9 Hg 0.41852 0.79957 0.36996 1.00000
  Hg10 Hg 0.79431 0.46835 0.93853 1.00000
  Hg11 Hg 0.79431 0.93853 0.46835 1.00000
  Hg12 Hg 0.89744 0.10153 0.10153 1.00000
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