Navigation

HEAS Data Platform · Materials Science Database

BaHg

Alexandria ALEX

Alex-ID: agm005489044 · Space group: P6_3/mmc (#194)

Basic Information

Formula
BaHg
Alex-ID
agm005489044
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
358.97
ų
Cell a
5.1568
Å
Cell b
5.1568
Å
Cell c
15.5870
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaHg
Ba
4.00 · 50.0%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1467
eV/atom
Formation energy
-0.3470
eV/atom
Corrected total energy
-11.9105
eV
Raw total energy
-11.9105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9949
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB_29_spg194

Decomposition

BaHg

Computed at

2023-03-18 08:38:04.262155

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: agm005489044).

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 agm005489044
data_agm005489044
_cell_length_a     5.15682
_cell_length_b     5.15682
_cell_length_c     15.58699
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       358.96894
_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 0.33333 0.66667 0.12035 1.00000
  Ba2 Ba 0.66667 0.33333 0.62035 1.00000
  Ba3 Ba 0.66667 0.33333 0.87965 1.00000
  Ba4 Ba 0.33333 0.66667 0.37965 1.00000
  Hg1 Hg 0.00000 0.00000 0.25000 1.00000
  Hg2 Hg 0.00000 0.00000 0.75000 1.00000
  Hg3 Hg 0.33333 0.66667 0.75000 1.00000
  Hg4 Hg 0.66667 0.33333 0.25000 1.00000
Get direct link