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Ta2Ti2Pt

Alexandria ALEX

Alex-ID: agm002948784 · Space group: I4/mmm (#139)

Basic Information

Formula
Ta2Ti2Pt
Alex-ID
agm002948784
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
92.06
ų
Cell a
3.8044
Å
Cell b
3.8044
Å
Cell c
6.9057
Å
α angle
74.01
°
β angle
74.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Ti2Pt
Ti
2.00 · 40.0%
Pt
1.00 · 20.0%
Ta
2.00 · 40.0%

Energy & Stability

Energy above hull
0.9513
eV/atom
Formation energy
0.4921
eV/atom
Corrected total energy
-43.1228
eV
Raw total energy
-43.1228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4048
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Ta7Pt Ta3Pt Ti3Pt

Computed at

2023-03-27 05:14:28.658209

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: agm002948784).

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 agm002948784
data_agm002948784
_cell_length_a     3.80444
_cell_length_b     3.80444
_cell_length_c     6.90573
_cell_angle_alpha  74.01084
_cell_angle_beta   74.01084
_cell_angle_gamma  90.00000
_cell_volume       92.05601
_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 0.41248 0.41248 0.17504 1.00000
  Ti2 Ti 0.58752 0.58752 0.82496 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.75000 0.25000 0.50000 1.00000
  Ta2 Ta 0.25000 0.75000 0.50000 1.00000
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