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Ba4Zn2Hg

Alexandria ALEX

Alex-ID: agm096412840 · Space group: Pm (#6)

Basic Information

Formula
Ba4Zn2Hg
Alex-ID
agm096412840
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
303.13
ų
Cell a
5.5471
Å
Cell b
5.6341
Å
Cell c
9.6997
Å
α angle
90.00
°
β angle
90.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Zn2Hg
Ba
4.00 · 57.1%
Zn
2.00 · 28.6%
Hg
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1449
eV/atom
Formation energy
-0.1126
eV/atom
Corrected total energy
-11.3965
eV
Raw total energy
-11.3964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
9.2656
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6191_spg25

Decomposition

BaZn Ba2Hg

Computed at

2025-04-11 14:37:45

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: agm096412840).

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 agm096412840
data_agm096412840
_cell_length_a     5.54706
_cell_length_b     5.63410
_cell_length_c     9.69972
_cell_angle_alpha  90.00000
_cell_angle_beta   90.57799
_cell_angle_gamma  90.00000
_cell_volume       303.12651
_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 0.24835 0.50000 0.16892 1.00000
  Ba2 Ba 0.23763 0.00000 0.66698 1.00000
  Ba3 Ba 0.75629 0.00000 0.33809 1.00000
  Ba4 Ba 0.74431 0.50000 0.82513 1.00000
  Zn1 Zn 0.99790 0.00000 0.00006 1.00000
  Zn2 Zn 0.01566 0.50000 0.50017 1.00000
  Hg1 Hg 0.49987 0.00000 0.00065 1.00000
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