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Ti6TlHg

Alexandria ALEX

Alex-ID: agm005753666 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
Ti6TlHg
Alex-ID
agm005753666
Elements
3
Sites
8
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
144.53
ų
Cell a
4.8319
Å
Cell b
5.8773
Å
Cell c
5.8773
Å
α angle
120.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6TlHg
Ti
6.00 · 75.0%
Tl
1.00 · 12.5%
Hg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0682
eV/atom
Formation energy
0.0172
eV/atom
Corrected total energy
-49.9594
eV
Raw total energy
-49.9594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8594
Total magnetisation
0.0027
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

Ti3Tl Ti3Hg

Computed at

2023-07-25 05:53:20.056005

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: agm005753666).

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 agm005753666
data_agm005753666
_cell_length_a     4.83185
_cell_length_b     5.87732
_cell_length_c     5.87732
_cell_angle_alpha  120.00909
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       144.53178
_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
  Ti1 Ti 0.00000 0.07950 0.41469 1.00000
  Ti2 Ti 0.00000 0.58531 0.92050 1.00000
  Ti3 Ti 0.00000 0.58512 0.41488 1.00000
  Ti4 Ti 0.50000 0.42285 0.08659 1.00000
  Ti5 Ti 0.50000 0.91341 0.57715 1.00000
  Ti6 Ti 0.50000 0.91358 0.08642 1.00000
  Tl1 Tl 0.50000 0.41656 0.58344 1.00000
  Hg1 Hg 0.00000 0.08337 0.91663 1.00000
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