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BaTlHg

Alexandria ALEX

Alex-ID: agm070599893 · Space group: P6_3/mmc (#194)

Basic Information

Formula
BaTlHg
Alex-ID
agm070599893
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
413.79
ų
Cell a
5.3422
Å
Cell b
5.3422
Å
Cell c
16.7424
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTlHg
Ba
4.00 · 33.3%
Tl
4.00 · 33.3%
Hg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-0.4233
eV/atom
Corrected total energy
-23.6794
eV
Raw total energy
-23.6794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9871
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_28_spg194

Decomposition

BaTlHg

Computed at

2025-01-02 04:34:51

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: agm070599893).

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 agm070599893
data_agm070599893
_cell_length_a     5.34217
_cell_length_b     5.34217
_cell_length_c     16.74245
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       413.79465
_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
  Ba3 Ba 0.00000 0.00000 0.50000 1.00000
  Ba4 Ba 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.33333 0.66667 0.86200 1.00000
  Tl2 Tl 0.33333 0.66667 0.63800 1.00000
  Tl3 Tl 0.66667 0.33333 0.13800 1.00000
  Tl4 Tl 0.66667 0.33333 0.36200 1.00000
  Hg1 Hg 0.33333 0.66667 0.12195 1.00000
  Hg2 Hg 0.33333 0.66667 0.37805 1.00000
  Hg3 Hg 0.66667 0.33333 0.87805 1.00000
  Hg4 Hg 0.66667 0.33333 0.62195 1.00000
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