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Ca2CdHg12

Alexandria ALEX

Alex-ID: agm005778863 · Space group: P4/nbm (#125)

Alexandria Database API

Basic Information

Formula
Ca2CdHg12
Alex-ID
agm005778863
Elements
3
Sites
30
Space group
P4/nbm (#125)
Crystal system
tetragonal
Volume
829.83
ų
Cell a
6.1771
Å
Cell b
6.1771
Å
Cell c
21.7481
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2CdHg12
Ca
4.00 · 13.3%
Cd
2.00 · 6.7%
Hg
24.00 · 80.0%

Energy & Stability

Energy above hull
0.1195
eV/atom
Formation energy
-0.0686
eV/atom
Corrected total energy
-20.5768
eV
Raw total energy
-20.5768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6505
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C12_68_spg125

Decomposition

CaHg3 Hg Cd

Computed at

2023-07-16 16:52:39.733914

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: agm005778863).

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 agm005778863
data_agm005778863
_cell_length_a     6.17708
_cell_length_b     6.17708
_cell_length_c     21.74814
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       829.82974
_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 0.50000 0.00000 0.26624 1.00000
  Ca2 Ca 0.00000 0.50000 0.26624 1.00000
  Ca3 Ca 0.00000 0.50000 0.73376 1.00000
  Ca4 Ca 0.50000 0.00000 0.73376 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.79999 1.00000
  Hg2 Hg 0.00000 0.00000 0.79999 1.00000
  Hg3 Hg 0.74692 0.75308 0.90069 1.00000
  Hg4 Hg 0.24692 0.74692 0.90069 1.00000
  Hg5 Hg 0.00000 0.00000 0.33584 1.00000
  Hg6 Hg 0.25308 0.75308 0.09931 1.00000
  Hg7 Hg 0.81782 0.31782 0.56623 1.00000
  Hg8 Hg 0.50000 0.50000 0.33584 1.00000
  Hg9 Hg 0.25308 0.24692 0.90069 1.00000
  Hg10 Hg 0.75308 0.74692 0.09931 1.00000
  Hg11 Hg 0.31782 0.18218 0.56623 1.00000
  Hg12 Hg 0.68218 0.18218 0.43377 1.00000
  Hg13 Hg 0.00000 0.00000 0.66416 1.00000
  Hg14 Hg 0.18218 0.31782 0.43377 1.00000
  Hg15 Hg 0.24692 0.25308 0.09931 1.00000
  Hg16 Hg 0.81782 0.68218 0.43377 1.00000
  Hg17 Hg 0.68218 0.81782 0.56623 1.00000
  Hg18 Hg 0.00000 0.00000 0.20001 1.00000
  Hg19 Hg 0.18218 0.68218 0.56623 1.00000
  Hg20 Hg 0.50000 0.50000 0.66416 1.00000
  Hg21 Hg 0.75308 0.25308 0.90069 1.00000
  Hg22 Hg 0.50000 0.50000 0.20001 1.00000
  Hg23 Hg 0.31782 0.81782 0.43377 1.00000
  Hg24 Hg 0.74692 0.24692 0.09931 1.00000
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