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CdAg3Hg

Alexandria ALEX

Alex-ID: agm003705437 · Space group: Cmcm (#63)

Basic Information

Formula
CdAg3Hg
Alex-ID
agm003705437
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
198.98
ų
Cell a
4.9218
Å
Cell b
6.0202
Å
Cell c
7.1644
Å
α angle
90.00
°
β angle
69.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdAg3Hg
Cd
2.00 · 20.0%
Ag
6.00 · 60.0%
Hg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0703
eV/atom
Formation energy
0.0331
eV/atom
Corrected total energy
-19.3455
eV
Raw total energy
-19.3455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2454
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4824_spg63

Decomposition

CdAg3 Hg

Computed at

2022-04-15 08:29:20.970225

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: agm003705437).

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 agm003705437
data_agm003705437
_cell_length_a     4.92176
_cell_length_b     6.02017
_cell_length_c     7.16438
_cell_angle_alpha  90.00000
_cell_angle_beta   69.61482
_cell_angle_gamma  90.00000
_cell_volume       198.98474
_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 0.62077 0.75000 0.26136 1.00000
  Cd2 Cd 0.37923 0.25000 0.73864 1.00000
  Ag1 Ag 0.18616 0.99880 0.12830 1.00000
  Ag2 Ag 0.81384 0.00120 0.87170 1.00000
  Ag3 Ag 0.18616 0.50120 0.12830 1.00000
  Ag4 Ag 0.81384 0.49880 0.87170 1.00000
  Ag5 Ag 0.00246 0.75000 0.49789 1.00000
  Ag6 Ag 0.99754 0.25000 0.50211 1.00000
  Hg1 Hg 0.38314 0.75000 0.73368 1.00000
  Hg2 Hg 0.61686 0.25000 0.26632 1.00000
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