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Ti3Tl3Pt2

Alexandria ALEX

Alex-ID: agm002244705 · Space group: P-62m (#189)

Basic Information

Formula
Ti3Tl3Pt2
Alex-ID
agm002244705
Elements
3
Sites
8
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
152.23
ų
Cell a
3.0668
Å
Cell b
7.5708
Å
Cell c
7.5708
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Tl3Pt2
Tl
3.00 · 37.5%
Pt
2.00 · 25.0%
Ti
3.00 · 37.5%

Energy & Stability

Energy above hull
0.2096
eV/atom
Formation energy
-0.2923
eV/atom
Corrected total energy
-45.2984
eV
Raw total energy
-45.2984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4244
Total magnetisation
1.2864
μB

Additional Information

Prototype ID

A2B3C3_0_spg189

Decomposition

Ti3Pt Tl TiPt

Computed at

2018-07-05 21:56:00

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: agm002244705).

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 agm002244705
data_agm002244705
_cell_length_a     3.06680
_cell_length_b     7.57080
_cell_length_c     7.57080
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       152.22978
_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
  Tl1 Tl 0.00000 0.24038 0.24038 1.00000
  Tl2 Tl 0.00000 0.75962 0.00000 1.00000
  Tl3 Tl 0.00000 1.00000 0.75962 1.00000
  Pt1 Pt 0.00000 0.66667 0.33333 1.00000
  Pt2 Pt 0.00000 0.33333 0.66667 1.00000
  Ti1 Ti 0.50000 0.59384 0.59384 1.00000
  Ti2 Ti 0.50000 0.40616 1.00000 1.00000
  Ti3 Ti 0.50000 0.00000 0.40616 1.00000
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