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Ba3Ag5Hg6

Alexandria ALEX

Alex-ID: agm005707909 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Ba3Ag5Hg6
Alex-ID
agm005707909
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
764.15
ų
Cell a
4.9458
Å
Cell b
10.4387
Å
Cell c
14.8012
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Ag5Hg6
Ba
6.00 · 21.4%
Ag
10.00 · 35.7%
Hg
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0303
eV/atom
Formation energy
-0.2679
eV/atom
Corrected total energy
-51.8818
eV
Raw total energy
-51.8818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0033
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_6_spg59

Decomposition

BaHg2 Ag

Computed at

2023-06-30 06:49:08.644541

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: agm005707909).

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 agm005707909
data_agm005707909
_cell_length_a     4.94582
_cell_length_b     10.43867
_cell_length_c     14.80119
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       764.15293
_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 0.24831 0.69503 1.00000
  Ba2 Ba 0.50000 0.75169 0.19503 1.00000
  Ba3 Ba 0.50000 0.75169 0.80497 1.00000
  Ba4 Ba 0.00000 0.25825 0.00000 1.00000
  Ba5 Ba 0.50000 0.74175 0.50000 1.00000
  Ba6 Ba 0.00000 0.24831 0.30497 1.00000
  Ag1 Ag 0.00000 0.54341 0.88047 1.00000
  Ag2 Ag 0.00000 0.87464 0.65976 1.00000
  Ag3 Ag 0.00000 0.76605 0.00000 1.00000
  Ag4 Ag 0.50000 0.45659 0.61953 1.00000
  Ag5 Ag 0.50000 0.23395 0.50000 1.00000
  Ag6 Ag 0.00000 0.54341 0.11953 1.00000
  Ag7 Ag 0.50000 0.45659 0.38047 1.00000
  Ag8 Ag 0.00000 0.87464 0.34024 1.00000
  Ag9 Ag 0.50000 0.12536 0.84024 1.00000
  Ag10 Ag 0.50000 0.12536 0.15976 1.00000
  Hg1 Hg 0.00000 0.97707 0.85596 1.00000
  Hg2 Hg 0.50000 0.02293 0.64404 1.00000
  Hg3 Hg 0.50000 0.40097 0.82595 1.00000
  Hg4 Hg 0.50000 0.56451 0.00000 1.00000
  Hg5 Hg 0.00000 0.43549 0.50000 1.00000
  Hg6 Hg 0.00000 0.59903 0.67405 1.00000
  Hg7 Hg 0.00000 0.59903 0.32595 1.00000
  Hg8 Hg 0.50000 0.95586 0.00000 1.00000
  Hg9 Hg 0.00000 0.97707 0.14404 1.00000
  Hg10 Hg 0.50000 0.40097 0.17405 1.00000
  Hg11 Hg 0.00000 0.04414 0.50000 1.00000
  Hg12 Hg 0.50000 0.02293 0.35596 1.00000
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