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Cd2Ag6Hg

Alexandria ALEX

Alex-ID: agm005679602 · Space group: P-1 (#2)

Basic Information

Formula
Cd2Ag6Hg
Alex-ID
agm005679602
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
171.47
ų
Cell a
5.2974
Å
Cell b
5.0238
Å
Cell c
7.3595
Å
α angle
92.41
°
β angle
63.09
°
γ angle
81.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Ag6Hg
Cd
2.00 · 22.2%
Ag
6.00 · 66.7%
Hg
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0440
eV/atom
Formation energy
0.0027
eV/atom
Corrected total energy
-19.2916
eV
Raw total energy
-19.2916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0474
eV
DOS at Fermi level
1.5563
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1169_spg2

Decomposition

CdAg3 Hg

Computed at

2023-07-06 09:36:44.093048

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: agm005679602).

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 agm005679602
data_agm005679602
_cell_length_a     5.29737
_cell_length_b     5.02383
_cell_length_c     7.35949
_cell_angle_alpha  92.41262
_cell_angle_beta   63.08791
_cell_angle_gamma  81.60111
_cell_volume       171.46973
_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 0.32402 0.61961 0.73713 1.00000
  Cd2 Cd 0.67598 0.38039 0.26287 1.00000
  Ag1 Ag 0.66339 0.72776 0.95165 1.00000
  Ag2 Ag 0.33661 0.27224 0.04835 1.00000
  Ag3 Ag 0.00247 0.83352 0.17034 1.00000
  Ag4 Ag 0.33964 0.94117 0.38799 1.00000
  Ag5 Ag 0.99753 0.16648 0.82966 1.00000
  Ag6 Ag 0.66036 0.05883 0.61201 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
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