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Ba2Tl4Hg9

Alexandria ALEX

Alex-ID: agm005646825 · Space group: P-3m1 (#164)

Basic Information

Formula
Ba2Tl4Hg9
Alex-ID
agm005646825
Elements
3
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
456.68
ų
Cell a
5.3258
Å
Cell b
5.3258
Å
Cell c
18.5913
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Tl4Hg9
Ba
2.00 · 13.3%
Tl
4.00 · 26.7%
Hg
9.00 · 60.0%

Energy & Stability

Energy above hull
0.0640
eV/atom
Formation energy
-0.1541
eV/atom
Corrected total energy
-18.8702
eV
Raw total energy
-18.8702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0210
eV
DOS at Fermi level
9.7448
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C9_65_spg164

Decomposition

Tl4Hg3 BaHg4 Tl

Computed at

2023-06-15 10:06:46.754843

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: agm005646825).

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 agm005646825
data_agm005646825
_cell_length_a     5.32583
_cell_length_b     5.32583
_cell_length_c     18.59131
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       456.68347
_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 0.33333 0.66667 0.76356 1.00000
  Ba2 Ba 0.66667 0.33333 0.23644 1.00000
  Tl1 Tl 0.33333 0.66667 0.37935 1.00000
  Tl2 Tl 0.66667 0.33333 0.62065 1.00000
  Tl3 Tl 0.66667 0.33333 0.87218 1.00000
  Tl4 Tl 0.33333 0.66667 0.12782 1.00000
  Hg1 Hg 0.00000 0.00000 0.32906 1.00000
  Hg2 Hg 0.00000 0.00000 0.67094 1.00000
  Hg3 Hg 0.00000 0.00000 0.87035 1.00000
  Hg4 Hg 0.00000 0.00000 0.12965 1.00000
  Hg5 Hg 0.33333 0.66667 0.56141 1.00000
  Hg6 Hg 0.66667 0.33333 0.43859 1.00000
  Hg7 Hg 0.66667 0.33333 0.03669 1.00000
  Hg8 Hg 0.33333 0.66667 0.96331 1.00000
  Hg9 Hg 0.00000 0.00000 0.50000 1.00000
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