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Ba2Tl3Hg2

Alexandria ALEX

Alex-ID: agm010107586 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Tl3Hg2
Alex-ID
agm010107586
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
235.51
ų
Cell a
5.5613
Å
Cell b
5.5613
Å
Cell c
9.3370
Å
α angle
73.06
°
β angle
106.94
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Tl3Hg2
Ba
2.00 · 28.6%
Tl
3.00 · 42.9%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
-0.3530
eV/atom
Corrected total energy
-14.1371
eV
Raw total energy
-14.1371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3080
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

BaTlHg2 BaTl2

Computed at

2025-06-07 11:38:12

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: agm010107586).

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 agm010107586
data_agm010107586
_cell_length_a     5.56127
_cell_length_b     5.56127
_cell_length_c     9.33704
_cell_angle_alpha  73.05990
_cell_angle_beta   106.94010
_cell_angle_gamma  119.99619
_cell_volume       235.51399
_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 0.92076 0.07924 0.25855 1.00000
  Ba2 Ba 0.07924 0.92076 0.74145 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.65900 0.34100 0.47912 1.00000
  Tl3 Tl 0.34100 0.65900 0.52088 1.00000
  Hg1 Hg 0.78848 0.21152 0.87176 1.00000
  Hg2 Hg 0.21152 0.78848 0.12824 1.00000
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