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BaHg2

Alexandria ALEX

Alex-ID: agm005446300 · Space group: Fd-3m (#227)

Basic Information

Formula
BaHg2
Alex-ID
agm005446300
Elements
2
Sites
6
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
189.35
ų
Cell a
6.4456
Å
Cell b
6.4456
Å
Cell c
6.4456
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaHg2
Ba
2.00 · 33.3%
Hg
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1258
eV/atom
Formation energy
-0.3381
eV/atom
Corrected total energy
-7.3177
eV
Raw total energy
-7.3177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6221
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1_spg227

Decomposition

BaHg2

Computed at

2023-03-18 06:33:41.272058

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: agm005446300).

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 agm005446300
data_agm005446300
_cell_length_a     6.44556
_cell_length_b     6.44556
_cell_length_c     6.44556
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       189.35031
_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 0.50000 0.50000 1.00000
  Ba2 Ba 0.75000 0.75000 0.75000 1.00000
  Hg1 Hg 0.62500 0.12500 0.12500 1.00000
  Hg2 Hg 0.12500 0.62500 0.12500 1.00000
  Hg3 Hg 0.12500 0.12500 0.62500 1.00000
  Hg4 Hg 0.12500 0.12500 0.12500 1.00000
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