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Cd4Ag4Hg3

Alexandria ALEX

Alex-ID: agm005709172 · Space group: C2/m (#12)

Basic Information

Formula
Cd4Ag4Hg3
Alex-ID
agm005709172
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.98
ų
Cell a
3.0814
Å
Cell b
3.0814
Å
Cell c
24.4349
Å
α angle
90.49
°
β angle
90.50
°
γ angle
89.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4Ag4Hg3
Cd
4.00 · 36.4%
Ag
4.00 · 36.4%
Hg
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0734
eV/atom
Formation energy
0.0351
eV/atom
Corrected total energy
-15.7964
eV
Raw total energy
-15.7964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0922
eV
DOS at Fermi level
2.3873
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_133_spg12

Decomposition

CdAg Hg

Computed at

2023-07-02 00:28:54.148435

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: agm005709172).

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 agm005709172
data_agm005709172
_cell_length_a     3.08137
_cell_length_b     3.08143
_cell_length_c     24.43494
_cell_angle_alpha  90.49097
_cell_angle_beta   90.50346
_cell_angle_gamma  89.49369
_cell_volume       231.98437
_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 0.69946 0.69791 0.10638 1.00000
  Cd2 Cd 0.30057 0.30219 0.89366 1.00000
  Cd3 Cd 0.76017 0.76012 0.62388 1.00000
  Cd4 Cd 0.23982 0.23989 0.37609 1.00000
  Ag1 Ag 0.21802 0.21622 0.18951 1.00000
  Ag2 Ag 0.25361 0.25354 0.54008 1.00000
  Ag3 Ag 0.74638 0.74646 0.45988 1.00000
  Ag4 Ag 0.78199 0.78388 0.81051 1.00000
  Hg1 Hg 0.73355 0.73164 0.27819 1.00000
  Hg2 Hg 0.26641 0.26845 0.72181 1.00000
  Hg3 Hg 0.99987 0.99986 0.00001 1.00000
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