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Ti6Tl2N

Alexandria ALEX

Alex-ID: agm003500965 · Space group: Amm2 (#38)

Basic Information

Formula
Ti6Tl2N
Alex-ID
agm003500965
Elements
3
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
151.00
ų
Cell a
3.1339
Å
Cell b
7.3965
Å
Cell c
7.4910
Å
α angle
119.58
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6Tl2N
Ti
6.00 · 66.7%
Tl
2.00 · 22.2%
N
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2461
eV/atom
Formation energy
-0.2444
eV/atom
Corrected total energy
-62.2542
eV
Raw total energy
-62.2542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1204
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C6_1_spg189

Decomposition

Ti3Tl Ti2N Tl

Computed at

2022-03-10 09:19:51.615504

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: agm003500965).

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 agm003500965
data_agm003500965
_cell_length_a     3.13389
_cell_length_b     7.39648
_cell_length_c     7.49101
_cell_angle_alpha  119.58346
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       151.00368
_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 0.50000 0.60751 0.00000 1.00000
  Ti2 Ti 0.50000 0.33963 0.33489 1.00000
  Ti3 Ti 0.50000 0.00474 0.66511 1.00000
  Ti4 Ti 0.00000 0.23620 1.00000 1.00000
  Ti5 Ti 0.00000 0.78324 0.79385 1.00000
  Ti6 Ti 0.00000 0.98940 0.20615 1.00000
  Tl1 Tl 0.00000 0.32519 0.64772 1.00000
  Tl2 Tl 0.00000 0.67747 0.35228 1.00000
  N1 N 0.50000 0.03665 1.00000 1.00000
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