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Ca8ZnHg6

Alexandria ALEX

Alex-ID: agm072592835 · Space group: R-3 (#148)

Basic Information

Formula
Ca8ZnHg6
Alex-ID
agm072592835
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
474.54
ų
Cell a
8.2333
Å
Cell b
8.2333
Å
Cell c
8.2333
Å
α angle
69.72
°
β angle
69.72
°
γ angle
69.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8ZnHg6
Ca
8.00 · 53.3%
Zn
1.00 · 6.7%
Hg
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1155
eV/atom
Formation energy
-0.3464
eV/atom
Corrected total energy
-24.6557
eV
Raw total energy
-24.6557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7772
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_88_spg148

Decomposition

Ca3Hg2 CaZn2 CaHg

Computed at

2024-10-05 12:32:47.903290

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: agm072592835).

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 agm072592835
data_agm072592835
_cell_length_a     8.23332
_cell_length_b     8.23332
_cell_length_c     8.23332
_cell_angle_alpha  69.72303
_cell_angle_beta   69.72303
_cell_angle_gamma  69.72303
_cell_volume       474.54220
_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 0.67074 0.67074 0.67074 1.00000
  Ca2 Ca 0.32926 0.32926 0.32926 1.00000
  Ca3 Ca 0.16907 0.64077 0.89165 1.00000
  Ca4 Ca 0.64077 0.89165 0.16907 1.00000
  Ca5 Ca 0.89165 0.16907 0.64077 1.00000
  Ca6 Ca 0.83093 0.35923 0.10835 1.00000
  Ca7 Ca 0.35923 0.10835 0.83093 1.00000
  Ca8 Ca 0.10835 0.83093 0.35923 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.93736 0.55289 0.31318 1.00000
  Hg2 Hg 0.55289 0.31318 0.93736 1.00000
  Hg3 Hg 0.31318 0.93736 0.55289 1.00000
  Hg4 Hg 0.06264 0.44711 0.68682 1.00000
  Hg5 Hg 0.44711 0.68682 0.06264 1.00000
  Hg6 Hg 0.68682 0.06264 0.44711 1.00000
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