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Ba4Hg3

Alexandria ALEX

Alex-ID: agm090771013 · Space group: P4/mmm (#123)

Basic Information

Formula
Ba4Hg3
Alex-ID
agm090771013
Elements
2
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
295.25
ų
Cell a
5.9225
Å
Cell b
5.9225
Å
Cell c
8.4174
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

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
-0.3989
eV/atom
Corrected total energy
-11.5664
eV
Raw total energy
-11.5664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0210
eV
DOS at Fermi level
7.9073
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B4_25_spg215

Decomposition

Ba3Hg2 BaHg

Computed at

2025-04-30 01:25:07

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: agm090771013).

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 agm090771013
data_agm090771013
_cell_length_a     5.92251
_cell_length_b     5.92251
_cell_length_c     8.41736
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       295.24827
_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 0.00000 0.50000 0.24549 1.00000
  Ba2 Ba 0.00000 0.50000 0.75451 1.00000
  Ba3 Ba 0.50000 0.00000 0.24549 1.00000
  Ba4 Ba 0.50000 0.00000 0.75451 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
  Hg3 Hg 0.50000 0.50000 0.00000 1.00000
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