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Cd3(InHg)4

Alexandria ALEX

Alex-ID: agm005692972 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Cd3(InHg)4
Alex-ID
agm005692972
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
286.91
ų
Cell a
3.2385
Å
Cell b
8.8780
Å
Cell c
11.0127
Å
α angle
112.22
°
β angle
100.42
°
γ angle
91.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3(InHg)4
Cd
3.00 · 27.3%
In
4.00 · 36.4%
Hg
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0863
eV/atom
Formation energy
0.0832
eV/atom
Corrected total energy
-14.3776
eV
Raw total energy
-14.3776
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0577
eV
DOS at Fermi level
3.9688
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_146_spg12

Decomposition

Cd4In3 CdIn6 Hg

Computed at

2023-07-02 00:44:03.745201

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: agm005692972).

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 agm005692972
data_agm005692972
_cell_length_a     3.23845
_cell_length_b     8.87795
_cell_length_c     11.01270
_cell_angle_alpha  112.22026
_cell_angle_beta   100.41853
_cell_angle_gamma  91.15026
_cell_volume       286.91442
_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 0.09705 0.09583 0.19523 1.00000
  Cd2 Cd 0.90295 0.90417 0.80477 1.00000
  Cd3 Cd 0.00000 0.50000 0.00000 1.00000
  In1 In 0.63871 0.46545 0.30238 1.00000
  In2 In 0.35930 0.16268 0.69708 1.00000
  In3 In 0.64070 0.83732 0.30292 1.00000
  In4 In 0.36129 0.53455 0.69762 1.00000
  Hg1 Hg 0.48584 0.21037 0.00041 1.00000
  Hg2 Hg 0.51416 0.78963 0.99959 1.00000
  Hg3 Hg 0.26266 0.76820 0.53508 1.00000
  Hg4 Hg 0.73734 0.23180 0.46492 1.00000
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