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Ba4Hg3

Alexandria ALEX

Alex-ID: agm045774089 · Space group: Im-3m (#229)

Basic Information

Formula
Ba4Hg3
Alex-ID
agm045774089
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
293.78
ų
Cell a
7.2535
Å
Cell b
7.2535
Å
Cell c
7.2535
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Hg3
Ba
4.00 · 57.1%
Hg
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
-0.3990
eV/atom
Corrected total energy
-11.5667
eV
Raw total energy
-11.5667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5624
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_18_spg146

Decomposition

Ba3Hg2 BaHg

Computed at

2024-12-17 02:13:12

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: agm045774089).

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 agm045774089
data_agm045774089
_cell_length_a     7.25352
_cell_length_b     7.25352
_cell_length_c     7.25352
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       293.78149
_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 0.00000 0.00000 1.00000
  Ba2 Ba 0.00000 0.00000 0.50000 1.00000
  Ba3 Ba 0.50000 0.50000 0.50000 1.00000
  Ba4 Ba 0.00000 0.50000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.50000 1.00000
  Hg3 Hg 0.50000 0.00000 0.50000 1.00000
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