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BaTl2Hg3

Alexandria ALEX

Alex-ID: agm005641035 · Space group: P6_3/mmc (#194)

Basic Information

Formula
BaTl2Hg3
Alex-ID
agm005641035
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
372.26
ų
Cell a
5.4125
Å
Cell b
5.4125
Å
Cell c
14.6734
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTl2Hg3
Ba
2.00 · 16.7%
Tl
4.00 · 33.3%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0382
eV/atom
Formation energy
-0.2226
eV/atom
Corrected total energy
-18.1472
eV
Raw total energy
-18.1472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0278
eV
DOS at Fermi level
7.5884
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_14_spg194

Decomposition

Ba(TlHg)2 BaHg4 Tl

Computed at

2023-08-07 05:05:57.108787

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: agm005641035).

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 agm005641035
data_agm005641035
_cell_length_a     5.41246
_cell_length_b     5.41246
_cell_length_c     14.67337
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       372.26300
_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 0.00000 0.25000 1.00000
  Ba2 Ba 0.00000 0.00000 0.75000 1.00000
  Tl1 Tl 0.66667 0.33333 0.41391 1.00000
  Tl2 Tl 0.33333 0.66667 0.58609 1.00000
  Tl3 Tl 0.33333 0.66667 0.91391 1.00000
  Tl4 Tl 0.66667 0.33333 0.08609 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Hg3 Hg 0.66667 0.33333 0.63610 1.00000
  Hg4 Hg 0.33333 0.66667 0.13610 1.00000
  Hg5 Hg 0.66667 0.33333 0.86390 1.00000
  Hg6 Hg 0.33333 0.66667 0.36390 1.00000
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