Zn(Cd6Hg)2

Alexandria ALEX

Alex-ID: agm005778097 · Space group: P4/nbm (#125)

Alexandria Database API

Basic Information

Formula

Zn(Cd6Hg)2

Alex-ID

agm005778097

Elements

Sites

Space group

P4/nbm (#125)

Crystal system

tetragonal

Volume

741.67

Å³

Cell a

6.0365

Cell b

6.0365

Cell c

20.3536

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Zn(Cd6Hg)2

2.00 · 6.7%

24.00 · 80.0%

4.00 · 13.3%

Energy & Stability

Energy above hull

0.0892

eV/atom

Formation energy

0.0892

eV/atom

Corrected total energy

-23.4884

Raw total energy

-23.4884

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0310

DOS at Fermi level

13.2817

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C12_68_spg125

Decomposition

Zn Cd Hg

Computed at

2023-07-18 11:29:36.496662

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: agm005778097).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005778097
data_agm005778097
_cell_length_a     6.03650
_cell_length_b     6.03650
_cell_length_c     20.35357
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       741.67128
_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
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Cd1 Cd 0.50000 0.50000 0.80570 1.00000
  Cd2 Cd 0.00000 0.00000 0.80570 1.00000
  Cd3 Cd 0.75007 0.74993 0.91242 1.00000
  Cd4 Cd 0.25007 0.75007 0.91242 1.00000
  Cd5 Cd 0.00000 0.00000 0.33078 1.00000
  Cd6 Cd 0.24993 0.74993 0.08758 1.00000
  Cd7 Cd 0.82475 0.32475 0.56662 1.00000
  Cd8 Cd 0.50000 0.50000 0.33078 1.00000
  Cd9 Cd 0.24993 0.25007 0.91242 1.00000
  Cd10 Cd 0.74993 0.75007 0.08758 1.00000
  Cd11 Cd 0.32475 0.17525 0.56662 1.00000
  Cd12 Cd 0.67525 0.17525 0.43338 1.00000
  Cd13 Cd 0.00000 0.00000 0.66922 1.00000
  Cd14 Cd 0.17525 0.32475 0.43338 1.00000
  Cd15 Cd 0.25007 0.24993 0.08758 1.00000
  Cd16 Cd 0.82475 0.67525 0.43338 1.00000
  Cd17 Cd 0.67525 0.82475 0.56662 1.00000
  Cd18 Cd 0.00000 0.00000 0.19430 1.00000
  Cd19 Cd 0.17525 0.67525 0.56662 1.00000
  Cd20 Cd 0.50000 0.50000 0.66922 1.00000
  Cd21 Cd 0.74993 0.24993 0.91242 1.00000
  Cd22 Cd 0.50000 0.50000 0.19430 1.00000
  Cd23 Cd 0.32475 0.82475 0.43338 1.00000
  Cd24 Cd 0.75007 0.25007 0.08758 1.00000
  Hg1 Hg 0.50000 0.00000 0.24113 1.00000
  Hg2 Hg 0.00000 0.50000 0.24113 1.00000
  Hg3 Hg 0.00000 0.50000 0.75887 1.00000
  Hg4 Hg 0.50000 0.00000 0.75887 1.00000

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