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Ti9Tl3H2

Alexandria ALEX

Alex-ID: agm006362192 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Ti9Tl3H2
Alex-ID
agm006362192
Elements
3
Sites
28
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
439.96
ų
Cell a
5.9225
Å
Cell b
5.9225
Å
Cell c
14.4837
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti9Tl3H2
Ti
18.00 · 64.3%
Tl
6.00 · 21.4%
H
4.00 · 14.3%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
-0.1179
eV/atom
Corrected total energy
-172.5661
eV
Raw total energy
-172.5661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.1771
Total magnetisation
-0.0013
μB

Additional Information

Prototype ID

A2B3C9_4_spg194

Decomposition

Ti3TlH Ti3Tl

Computed at

2025-02-26 13:58:09

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: agm006362192).

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 agm006362192
data_agm006362192
_cell_length_a     5.92247
_cell_length_b     5.92247
_cell_length_c     14.48375
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       439.96418
_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 0.49751 0.99501 0.75000 1.00000
  Ti2 Ti 0.00499 0.50249 0.75000 1.00000
  Ti3 Ti 0.49751 0.50249 0.75000 1.00000
  Ti4 Ti 0.50249 0.00499 0.25000 1.00000
  Ti5 Ti 0.99501 0.49751 0.25000 1.00000
  Ti6 Ti 0.50249 0.49751 0.25000 1.00000
  Ti7 Ti 0.16617 0.33234 0.91799 1.00000
  Ti8 Ti 0.66766 0.83383 0.91799 1.00000
  Ti9 Ti 0.16617 0.83383 0.91799 1.00000
  Ti10 Ti 0.83383 0.66766 0.08201 1.00000
  Ti11 Ti 0.33234 0.16617 0.08201 1.00000
  Ti12 Ti 0.83383 0.16617 0.08201 1.00000
  Ti13 Ti 0.83383 0.66766 0.41799 1.00000
  Ti14 Ti 0.33234 0.16617 0.41799 1.00000
  Ti15 Ti 0.83383 0.16617 0.41799 1.00000
  Ti16 Ti 0.16617 0.33234 0.58201 1.00000
  Ti17 Ti 0.66766 0.83383 0.58201 1.00000
  Ti18 Ti 0.16617 0.83383 0.58201 1.00000
  Tl1 Tl 0.00000 0.00000 0.75000 1.00000
  Tl2 Tl 0.00000 0.00000 0.25000 1.00000
  Tl3 Tl 0.66667 0.33333 0.91459 1.00000
  Tl4 Tl 0.33333 0.66667 0.08541 1.00000
  Tl5 Tl 0.33333 0.66667 0.41459 1.00000
  Tl6 Tl 0.66667 0.33333 0.58541 1.00000
  H1 H 0.66667 0.33333 0.16229 1.00000
  H2 H 0.33333 0.66667 0.83771 1.00000
  H3 H 0.33333 0.66667 0.66229 1.00000
  H4 H 0.66667 0.33333 0.33771 1.00000
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