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Ba5Hg3

Alexandria ALEX

Alex-ID: agm005489042 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ba5Hg3
Alex-ID
agm005489042
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
332.22
ų
Cell a
7.6080
Å
Cell b
7.6080
Å
Cell c
5.8642
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Hg3
Ba
5.00 · 62.5%
Hg
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1015
eV/atom
Formation energy
-0.2905
eV/atom
Corrected total energy
-13.0207
eV
Raw total energy
-13.0207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
7.4941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_1_spg65

Decomposition

Ba3Hg2 Ba2Hg

Computed at

2023-03-18 08:38:00.521820

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: agm005489042).

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 agm005489042
data_agm005489042
_cell_length_a     7.60799
_cell_length_b     7.60799
_cell_length_c     5.86420
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.83282
_cell_volume       332.21661
_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 0.00000 0.00000 1.00000
  Ba2 Ba 0.00000 0.50000 0.00000 1.00000
  Ba3 Ba 0.50000 0.00000 0.00000 1.00000
  Ba4 Ba 0.29828 0.29828 0.50000 1.00000
  Ba5 Ba 0.70172 0.70172 0.50000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.79936 0.20064 0.50000 1.00000
  Hg3 Hg 0.20064 0.79936 0.50000 1.00000
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