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Ba2ZnHg12

Alexandria ALEX

Alex-ID: agm005784530 · Space group: P4/nbm (#125)

Alexandria Database API

Basic Information

Formula
Ba2ZnHg12
Alex-ID
agm005784530
Elements
3
Sites
30
Space group
P4/nbm (#125)
Crystal system
tetragonal
Volume
872.23
ų
Cell a
6.9845
Å
Cell b
6.9845
Å
Cell c
17.8797
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2ZnHg12
Ba
4.00 · 13.3%
Zn
2.00 · 6.7%
Hg
24.00 · 80.0%

Energy & Stability

Energy above hull
0.0609
eV/atom
Formation energy
-0.1596
eV/atom
Corrected total energy
-23.6979
eV
Raw total energy
-23.6979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
15.3783
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C12_87_spg125

Decomposition

BaHg4 Ba4Zn51 Hg

Computed at

2023-07-18 11:45:39.395227

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: agm005784530).

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 agm005784530
data_agm005784530
_cell_length_a     6.98451
_cell_length_b     6.98451
_cell_length_c     17.87970
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       872.23246
_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
  Ba1 Ba 0.50000 1.00000 0.24156 1.00000
  Ba2 Ba 0.00000 0.50000 0.24156 1.00000
  Ba3 Ba 0.00000 0.50000 0.75844 1.00000
  Ba4 Ba 0.50000 0.00000 0.75844 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.81848 1.00000
  Hg2 Hg 0.00000 0.00000 0.81848 1.00000
  Hg3 Hg 0.74834 0.75166 0.91597 1.00000
  Hg4 Hg 0.24834 0.74834 0.91597 1.00000
  Hg5 Hg 0.00000 0.00000 0.34632 1.00000
  Hg6 Hg 0.25166 0.75166 0.08403 1.00000
  Hg7 Hg 0.84046 0.34046 0.56853 1.00000
  Hg8 Hg 0.50000 0.50000 0.34632 1.00000
  Hg9 Hg 0.25166 0.24834 0.91597 1.00000
  Hg10 Hg 0.75166 0.74834 0.08403 1.00000
  Hg11 Hg 0.34046 0.15954 0.56853 1.00000
  Hg12 Hg 0.65954 0.15954 0.43147 1.00000
  Hg13 Hg 0.00000 1.00000 0.65368 1.00000
  Hg14 Hg 0.15954 0.34046 0.43147 1.00000
  Hg15 Hg 0.24834 0.25166 0.08403 1.00000
  Hg16 Hg 0.84046 0.65954 0.43147 1.00000
  Hg17 Hg 0.65954 0.84046 0.56853 1.00000
  Hg18 Hg 0.00000 1.00000 0.18152 1.00000
  Hg19 Hg 0.15954 0.65954 0.56853 1.00000
  Hg20 Hg 0.50000 0.50000 0.65368 1.00000
  Hg21 Hg 0.75166 0.25166 0.91597 1.00000
  Hg22 Hg 0.50000 0.50000 0.18152 1.00000
  Hg23 Hg 0.34046 0.84046 0.43147 1.00000
  Hg24 Hg 0.74834 0.24834 0.08403 1.00000
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