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Cd3(InHg)2

Alexandria ALEX

Alex-ID: agm012236147 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Cd3(InHg)2
Alex-ID
agm012236147
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
173.85
ų
Cell a
3.3992
Å
Cell b
3.2804
Å
Cell c
15.6092
Å
α angle
90.00
°
β angle
92.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3(InHg)2
Cd
3.00 · 42.9%
In
2.00 · 28.6%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0615
eV/atom
Formation energy
0.0590
eV/atom
Corrected total energy
-8.6189
eV
Raw total energy
-8.6189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1297
eV
DOS at Fermi level
1.9194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_51_spg65

Decomposition

Cd4In3 Cd Hg

Computed at

2025-04-30 15:17:08

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: agm012236147).

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 agm012236147
data_agm012236147
_cell_length_a     3.39916
_cell_length_b     3.28040
_cell_length_c     15.60918
_cell_angle_alpha  90.00000
_cell_angle_beta   92.77541
_cell_angle_gamma  90.00000
_cell_volume       173.84738
_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 0.31030 0.00000 0.22593 1.00000
  Cd2 Cd 0.50000 0.00000 0.50000 1.00000
  Cd3 Cd 0.68970 0.00000 0.77407 1.00000
  In1 In 0.24164 0.50000 0.91338 1.00000
  In2 In 0.75836 0.50000 0.08662 1.00000
  Hg1 Hg 0.10038 0.50000 0.63749 1.00000
  Hg2 Hg 0.89962 0.50000 0.36251 1.00000
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