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Ca(CdHg2)2

Alexandria ALEX

Alex-ID: agm003443371 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca(CdHg2)2
Alex-ID
agm003443371
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
194.04
ų
Cell a
8.5178
Å
Cell b
6.3968
Å
Cell c
6.3968
Å
α angle
63.69
°
β angle
48.26
°
γ angle
48.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(CdHg2)2
Ca
1.00 · 14.3%
Cd
2.00 · 28.6%
Hg
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0897
eV/atom
Formation energy
-0.1119
eV/atom
Corrected total energy
-6.0765
eV
Raw total energy
-6.0765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2063
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_908_spg139

Decomposition

CaHg3 Hg Cd

Computed at

2022-05-02 11:51:16.618705

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: agm003443371).

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 agm003443371
data_agm003443371
_cell_length_a     8.51783
_cell_length_b     6.39681
_cell_length_c     6.39681
_cell_angle_alpha  63.68711
_cell_angle_beta   48.25724
_cell_angle_gamma  48.25724
_cell_volume       194.04329
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.49998 0.50000 0.00005 1.00000
  Hg2 Hg 0.99998 0.00005 0.50000 1.00000
  Hg3 Hg 0.50002 0.99995 0.50000 1.00000
  Hg4 Hg 0.00002 0.50000 0.99995 1.00000
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