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CdIn(Hg2Pb)2

Alexandria ALEX

Alex-ID: agm004786202 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
CdIn(Hg2Pb)2
Alex-ID
agm004786202
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
449.61
ų
Cell a
8.8920
Å
Cell b
8.8921
Å
Cell c
10.9876
Å
α angle
128.17
°
β angle
128.17
°
γ angle
87.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdIn(Hg2Pb)2
Cd
2.00 · 12.5%
In
2.00 · 12.5%
Hg
8.00 · 50.0%
Pb
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0802
eV/atom
Formation energy
0.0791
eV/atom
Corrected total energy
-23.8409
eV
Raw total energy
-23.8409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9233
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_346_spg74

Decomposition

Cd4In3 CdIn6 Hg Pb

Computed at

2023-01-21 23:00:25.847264

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: agm004786202).

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 agm004786202
data_agm004786202
_cell_length_a     8.89204
_cell_length_b     8.89206
_cell_length_c     10.98758
_cell_angle_alpha  128.16920
_cell_angle_beta   128.16941
_cell_angle_gamma  87.47993
_cell_volume       449.61332
_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 0.50000 0.50000 0.50000 1.00000
  Cd2 Cd 0.99999 0.00000 1.00000 1.00000
  In1 In 0.00000 0.50000 0.00001 1.00000
  In2 In 1.00000 0.50000 0.49999 1.00000
  Hg1 Hg 0.23908 0.75066 0.99484 1.00000
  Hg2 Hg 0.74933 0.26092 0.50516 1.00000
  Hg3 Hg 0.25066 0.73907 0.49484 1.00000
  Hg4 Hg 0.76093 0.24934 0.00516 1.00000
  Hg5 Hg 0.75592 0.74539 0.98867 1.00000
  Hg6 Hg 0.75461 0.74408 0.51134 1.00000
  Hg7 Hg 0.24539 0.25593 0.48866 1.00000
  Hg8 Hg 0.24407 0.25461 0.01134 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
  Pb2 Pb 0.50000 0.00000 0.50000 1.00000
  Pb3 Pb 0.00000 0.00000 0.50000 1.00000
  Pb4 Pb 0.50000 0.50000 1.00000 1.00000
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