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Cd5Ag2Hg5

Alexandria ALEX

Alex-ID: agm005653351 · Space group: C2/m (#12)

Basic Information

Formula
Cd5Ag2Hg5
Alex-ID
agm005653351
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.21
ų
Cell a
5.4444
Å
Cell b
7.2316
Å
Cell c
8.8184
Å
α angle
59.15
°
β angle
72.02
°
γ angle
67.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd5Ag2Hg5
Cd
5.00 · 41.7%
Ag
2.00 · 16.7%
Hg
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0828
eV/atom
Formation energy
0.0581
eV/atom
Corrected total energy
-11.4278
eV
Raw total energy
-11.4278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0567
eV
DOS at Fermi level
3.0133
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_15_spg12

Decomposition

Cd2Ag Cd Hg

Computed at

2023-06-18 20:53:42.930895

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: agm005653351).

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 agm005653351
data_agm005653351
_cell_length_a     5.44437
_cell_length_b     7.23164
_cell_length_c     8.81843
_cell_angle_alpha  59.14748
_cell_angle_beta   72.01959
_cell_angle_gamma  67.88711
_cell_volume       273.20590
_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 0.92193 0.74870 0.40743 1.00000
  Cd2 Cd 0.24130 0.73761 0.77978 1.00000
  Cd3 Cd 0.75870 0.26239 0.22022 1.00000
  Cd4 Cd 0.07807 0.25130 0.59257 1.00000
  Cd5 Cd 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.84535 0.49174 0.81756 1.00000
  Ag2 Ag 0.15465 0.50826 0.18244 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.40843 0.25170 0.93144 1.00000
  Hg3 Hg 0.31652 0.01243 0.35453 1.00000
  Hg4 Hg 0.68348 0.98757 0.64547 1.00000
  Hg5 Hg 0.59157 0.74830 0.06856 1.00000
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