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Ba9Ag2Hg

Alexandria ALEX

Alex-ID: agm101723971 · Space group: Amm2 (#38)

Basic Information

Formula
Ba9Ag2Hg
Alex-ID
agm101723971
Elements
3
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
669.54
ų
Cell a
4.8396
Å
Cell b
13.0725
Å
Cell c
11.8788
Å
α angle
117.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba9Ag2Hg
Ba
9.00 · 75.0%
Ag
2.00 · 16.7%
Hg
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1542
eV/atom
Formation energy
-0.0267
eV/atom
Corrected total energy
-23.6884
eV
Raw total energy
-23.6884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
13.6630
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB2C9_609_spg6

Decomposition

Ba3Ag2 Ba2Hg Ba

Computed at

2025-05-18 11:02:44

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: agm101723971).

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 agm101723971
data_agm101723971
_cell_length_a     4.83959
_cell_length_b     13.07252
_cell_length_c     11.87876
_cell_angle_alpha  117.01186
_cell_angle_beta   89.99855
_cell_angle_gamma  90.00124
_cell_volume       669.53670
_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 0.49999 0.82631 0.15605 1.00000
  Ba2 Ba 0.99998 0.53676 0.01330 1.00000
  Ba3 Ba 0.00001 0.53716 0.52350 1.00000
  Ba4 Ba 0.50001 0.51354 0.25668 1.00000
  Ba5 Ba 0.49999 0.22856 0.83024 1.00000
  Ba6 Ba 0.50002 0.22865 0.39819 1.00000
  Ba7 Ba 0.50000 0.52708 0.76345 1.00000
  Ba8 Ba 1.00000 0.00670 0.50342 1.00000
  Ba9 Ba 0.50002 0.82679 0.67118 1.00000
  Ag1 Ag 0.99997 0.71711 0.35828 1.00000
  Ag2 Ag 0.00001 0.31207 0.65588 1.00000
  Hg1 Hg 0.99999 0.73927 0.86982 1.00000
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