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Cd7Ag3Hg

Alexandria ALEX

Alex-ID: agm003582007 · Space group: C2/m (#12)

Basic Information

Formula
Cd7Ag3Hg
Alex-ID
agm003582007
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
250.01
ų
Cell a
5.4238
Å
Cell b
7.2952
Å
Cell c
7.2952
Å
α angle
88.77
°
β angle
110.91
°
γ angle
110.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd7Ag3Hg
Cd
7.00 · 63.6%
Ag
3.00 · 27.3%
Hg
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1114
eV/atom
Formation energy
0.0711
eV/atom
Corrected total energy
-14.5980
eV
Raw total energy
-14.5980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2536
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_9_spg12

Decomposition

Cd2Ag Cd Hg

Computed at

2022-04-02 20:59:23.619271

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: agm003582007).

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 agm003582007
data_agm003582007
_cell_length_a     5.42380
_cell_length_b     7.29518
_cell_length_c     7.29518
_cell_angle_alpha  88.77273
_cell_angle_beta   110.91417
_cell_angle_gamma  110.91417
_cell_volume       250.00502
_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 0.13496 0.18224 0.18224 1.00000
  Cd2 Cd 0.32313 0.04534 0.59666 1.00000
  Cd3 Cd 0.67687 0.40334 0.95466 1.00000
  Cd4 Cd 0.32313 0.59666 0.04534 1.00000
  Cd5 Cd 0.00000 0.50000 0.50000 1.00000
  Cd6 Cd 0.67687 0.95466 0.40334 1.00000
  Cd7 Cd 0.86504 0.81776 0.81776 1.00000
  Ag1 Ag 0.00000 0.77501 0.22499 1.00000
  Ag2 Ag 0.50000 0.00000 0.00000 1.00000
  Ag3 Ag 0.00000 0.22499 0.77501 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
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