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Cd6In5Hg2

Alexandria ALEX

Alex-ID: agm005654375 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Cd6In5Hg2
Alex-ID
agm005654375
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
672.44
ų
Cell a
4.1825
Å
Cell b
11.4163
Å
Cell c
14.0829
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd6In5Hg2
Cd
12.00 · 46.2%
In
10.00 · 38.5%
Hg
4.00 · 15.4%

Energy & Stability

Energy above hull
0.0739
eV/atom
Formation energy
0.0706
eV/atom
Corrected total energy
-38.3868
eV
Raw total energy
-38.3868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1406
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_67_spg55

Decomposition

Cd4In3 CdIn6 Hg

Computed at

2023-06-19 19:31:22.656324

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: agm005654375).

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 agm005654375
data_agm005654375
_cell_length_a     4.18252
_cell_length_b     11.41634
_cell_length_c     14.08286
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00053
_cell_volume       672.44354
_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 0.00000 0.18534 0.44547 1.00000
  Cd2 Cd 1.00000 0.81466 0.55453 1.00000
  Cd3 Cd 0.00000 0.68534 0.05453 1.00000
  Cd4 Cd 1.00000 0.31466 0.94547 1.00000
  Cd5 Cd 0.50000 0.29526 0.12737 1.00000
  Cd6 Cd 0.50000 0.70474 0.87263 1.00000
  Cd7 Cd 0.50000 0.79526 0.37263 1.00000
  Cd8 Cd 0.50000 0.20474 0.62737 1.00000
  Cd9 Cd 1.00000 0.60203 0.39540 1.00000
  Cd10 Cd 0.00000 0.39797 0.60460 1.00000
  Cd11 Cd 1.00000 0.10203 0.10460 1.00000
  Cd12 Cd 0.00000 0.89797 0.89540 1.00000
  In1 In 0.50000 0.38755 0.43052 1.00000
  In2 In 0.50000 0.61245 0.56948 1.00000
  In3 In 0.50000 0.88755 0.06948 1.00000
  In4 In 0.50000 0.11245 0.93052 1.00000
  In5 In 0.50000 0.59985 0.21416 1.00000
  In6 In 0.50000 0.40015 0.78584 1.00000
  In7 In 0.50000 0.09985 0.28584 1.00000
  In8 In 0.50000 0.90015 0.71416 1.00000
  In9 In 0.50000 0.50000 0.00000 1.00000
  In10 In 0.50000 0.00000 0.50000 1.00000
  Hg1 Hg 1.00000 0.37996 0.26318 1.00000
  Hg2 Hg 0.00000 0.62004 0.73682 1.00000
  Hg3 Hg 1.00000 0.87996 0.23682 1.00000
  Hg4 Hg 0.00000 0.12004 0.76318 1.00000
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