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Ba3(TlHg2)2

Alexandria ALEX

Alex-ID: agm014878221 · Space group: Cccm (#66)

Basic Information

Formula
Ba3(TlHg2)2
Alex-ID
agm014878221
Elements
3
Sites
18
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
617.20
ų
Cell a
9.1815
Å
Cell b
9.1815
Å
Cell c
8.4117
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(TlHg2)2
Ba
6.00 · 33.3%
Tl
4.00 · 22.2%
Hg
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-0.4272
eV/atom
Corrected total energy
-31.5796
eV
Raw total energy
-31.5796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
13.6317
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_286_spg2

Decomposition

BaTlHg BaHg2

Computed at

2025-03-25 04:29:17

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: agm014878221).

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 agm014878221
data_agm014878221
_cell_length_a     9.18150
_cell_length_b     9.18150
_cell_length_c     8.41174
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.49635
_cell_volume       617.19859
_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 0.83714 0.16286 0.25000 1.00000
  Ba2 Ba 0.16286 0.83714 0.25000 1.00000
  Ba3 Ba 0.16286 0.83714 0.75000 1.00000
  Ba4 Ba 0.83714 0.16286 0.75000 1.00000
  Ba5 Ba 0.50000 0.50000 0.75000 1.00000
  Ba6 Ba 0.50000 0.50000 0.25000 1.00000
  Tl1 Tl 0.50172 0.16858 0.00000 1.00000
  Tl2 Tl 0.16858 0.50172 0.50000 1.00000
  Tl3 Tl 0.49828 0.83142 0.00000 1.00000
  Tl4 Tl 0.83142 0.49828 0.50000 1.00000
  Hg1 Hg 0.83498 0.83230 0.00000 1.00000
  Hg2 Hg 0.83230 0.83498 0.50000 1.00000
  Hg3 Hg 0.16502 0.16770 0.00000 1.00000
  Hg4 Hg 0.16770 0.16502 0.50000 1.00000
  Hg5 Hg 0.49844 0.16350 0.50000 1.00000
  Hg6 Hg 0.16350 0.49844 0.00000 1.00000
  Hg7 Hg 0.50156 0.83650 0.50000 1.00000
  Hg8 Hg 0.83650 0.50156 0.00000 1.00000
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