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Ca6ZnHg2

Alexandria ALEX

Alex-ID: agm005667657 · Space group: C2/m (#12)

Basic Information

Formula
Ca6ZnHg2
Alex-ID
agm005667657
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
285.79
ų
Cell a
5.7405
Å
Cell b
6.8088
Å
Cell c
8.5654
Å
α angle
79.82
°
β angle
70.42
°
γ angle
65.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6ZnHg2
Ca
6.00 · 66.7%
Zn
1.00 · 11.1%
Hg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0721
eV/atom
Formation energy
-0.2466
eV/atom
Corrected total energy
-16.2317
eV
Raw total energy
-16.2317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0524
eV
DOS at Fermi level
9.0284
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_678_spg71

Decomposition

Ca3Hg Ca2Hg Ca5Zn2Hg

Computed at

2023-07-06 13:45:31.399266

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: agm005667657).

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 agm005667657
data_agm005667657
_cell_length_a     5.74052
_cell_length_b     6.80884
_cell_length_c     8.56543
_cell_angle_alpha  79.81695
_cell_angle_beta   70.42146
_cell_angle_gamma  65.06754
_cell_volume       285.79035
_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 0.16619 0.02543 0.64219 1.00000
  Ca2 Ca 0.29098 0.25765 0.16039 1.00000
  Ca3 Ca 0.70902 0.74235 0.83961 1.00000
  Ca4 Ca 0.44300 0.39953 0.71446 1.00000
  Ca5 Ca 0.55700 0.60047 0.28554 1.00000
  Ca6 Ca 0.83381 0.97457 0.35781 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.12002 0.74447 0.01550 1.00000
  Hg2 Hg 0.87998 0.25553 0.98450 1.00000
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