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CaCd3Hg2

Alexandria ALEX

Alex-ID: agm005608921 · Space group: C2/m (#12)

Basic Information

Formula
CaCd3Hg2
Alex-ID
agm005608921
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
298.35
ų
Cell a
4.7980
Å
Cell b
7.9170
Å
Cell c
9.0926
Å
α angle
66.78
°
β angle
74.70
°
γ angle
72.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCd3Hg2
Ca
2.00 · 16.7%
Cd
6.00 · 50.0%
Hg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0448
eV/atom
Formation energy
-0.1857
eV/atom
Corrected total energy
-13.2172
eV
Raw total energy
-13.2172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
4.2173
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_882_spg12

Decomposition

CaCd6 CaHg3 Cd

Computed at

2023-08-07 09:09:02.418738

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: agm005608921).

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 agm005608921
data_agm005608921
_cell_length_a     4.79798
_cell_length_b     7.91702
_cell_length_c     9.09260
_cell_angle_alpha  66.78214
_cell_angle_beta   74.70198
_cell_angle_gamma  72.36126
_cell_volume       298.35460
_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 0.13534 0.86340 0.86591 1.00000
  Ca2 Ca 0.86466 0.13660 0.13409 1.00000
  Cd1 Cd 0.76208 0.89973 0.57611 1.00000
  Cd2 Cd 0.00093 0.33807 0.66007 1.00000
  Cd3 Cd 0.38521 0.64298 0.58660 1.00000
  Cd4 Cd 0.61479 0.35702 0.41340 1.00000
  Cd5 Cd 0.99907 0.66193 0.33993 1.00000
  Cd6 Cd 0.23792 0.10027 0.42389 1.00000
  Hg1 Hg 0.48595 0.17894 0.84916 1.00000
  Hg2 Hg 0.51405 0.82106 0.15084 1.00000
  Hg3 Hg 0.22994 0.42596 0.11417 1.00000
  Hg4 Hg 0.77006 0.57404 0.88583 1.00000
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