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Ba3(AgHg)2

Alexandria ALEX

Alex-ID: agm011474513 · Space group: C2/m (#12)

Basic Information

Formula
Ba3(AgHg)2
Alex-ID
agm011474513
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
251.84
ų
Cell a
6.6704
Å
Cell b
6.6704
Å
Cell c
9.1914
Å
α angle
70.30
°
β angle
70.30
°
γ angle
41.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(AgHg)2
Ba
3.00 · 42.9%
Ag
2.00 · 28.6%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
-0.3801
eV/atom
Corrected total energy
-14.8531
eV
Raw total energy
-14.8531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0417
eV
DOS at Fermi level
5.2943
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_532_spg12

Decomposition

BaAg2 BaHg

Computed at

2024-05-09 07:41:02.320955

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: agm011474513).

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 agm011474513
data_agm011474513
_cell_length_a     6.67037
_cell_length_b     6.67037
_cell_length_c     9.19143
_cell_angle_alpha  70.29535
_cell_angle_beta   70.29535
_cell_angle_gamma  41.31238
_cell_volume       251.84495
_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 0.32502 0.32502 0.15045 1.00000
  Ba2 Ba 0.67498 0.67498 0.84955 1.00000
  Ba3 Ba 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.81114 0.81114 0.43424 1.00000
  Ag2 Ag 0.18886 0.18886 0.56576 1.00000
  Hg1 Hg 0.96336 0.96336 0.83036 1.00000
  Hg2 Hg 0.03664 0.03664 0.16964 1.00000
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