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Cd5Hg

Alexandria ALEX

Alex-ID: agm092917469 · Space group: C2/m (#12)

Basic Information

Formula
Cd5Hg
Alex-ID
agm092917469
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
139.79
ų
Cell a
3.7733
Å
Cell b
5.1389
Å
Cell c
7.8577
Å
α angle
109.06
°
β angle
103.03
°
γ angle
90.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd5Hg
Cd
5.00 · 83.3%
Hg
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
0.0266
eV/atom
Corrected total energy
-4.8193
eV
Raw total energy
-4.8193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0744
eV
DOS at Fermi level
2.1199
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_210_spg12

Decomposition

Hg Cd

Computed at

2025-04-16 00:09:23

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: agm092917469).

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 agm092917469
data_agm092917469
_cell_length_a     3.77328
_cell_length_b     5.13886
_cell_length_c     7.85768
_cell_angle_alpha  109.06178
_cell_angle_beta   103.03135
_cell_angle_gamma  90.25815
_cell_volume       139.79380
_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 0.16798 0.50061 0.33441 1.00000
  Cd2 Cd 0.83202 0.49939 0.66559 1.00000
  Cd3 Cd 0.33259 0.00288 0.66650 1.00000
  Cd4 Cd 0.66741 0.99712 0.33350 1.00000
  Cd5 Cd 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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