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Ba3Hg2

Alexandria ALEX

Alex-ID: agm005506083 · Space group: Fdd2 (#43)

Basic Information

Formula
Ba3Hg2
Alex-ID
agm005506083
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
427.91
ų
Cell a
10.4152
Å
Cell b
9.6333
Å
Cell c
7.2072
Å
α angle
74.86
°
β angle
63.23
°
γ angle
41.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Hg2
Ba
6.00 · 60.0%
Hg
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1533
eV/atom
Formation energy
-0.2593
eV/atom
Corrected total energy
-15.5730
eV
Raw total energy
-15.5730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0369
eV
DOS at Fermi level
12.1463
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_317_spg43

Decomposition

Ba3Hg2

Computed at

2023-03-19 17:08:20.974215

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: agm005506083).

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 agm005506083
data_agm005506083
_cell_length_a     10.41517
_cell_length_b     9.63325
_cell_length_c     7.20716
_cell_angle_alpha  74.85981
_cell_angle_beta   63.22980
_cell_angle_gamma  41.91039
_cell_volume       427.91021
_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 0.72709 0.49282 0.41362 1.00000
  Ba2 Ba 0.36647 0.41362 0.49282 1.00000
  Ba3 Ba 0.75718 0.52291 0.88353 1.00000
  Ba4 Ba 0.83638 0.88353 0.52291 1.00000
  Ba5 Ba 0.10398 0.89602 0.89602 1.00000
  Ba6 Ba 0.35398 0.14602 0.14602 1.00000
  Hg1 Hg 0.22379 0.87468 0.32286 1.00000
  Hg2 Hg 0.57867 0.32286 0.87468 1.00000
  Hg3 Hg 0.37532 0.02621 0.67133 1.00000
  Hg4 Hg 0.92714 0.67133 0.02621 1.00000
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