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TaTi2Pt3

Alexandria ALEX

Alex-ID: agm018409249 · Space group: P2/m (#10)

Basic Information

Formula
TaTi2Pt3
Alex-ID
agm018409249
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
189.82
ų
Cell a
4.8918
Å
Cell b
5.6193
Å
Cell c
6.9056
Å
α angle
90.00
°
β angle
89.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTi2Pt3
Ta
2.00 · 16.7%
Ti
4.00 · 33.3%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-0.7912
eV/atom
Corrected total energy
-101.3072
eV
Raw total energy
-101.3072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
12.3388
Total magnetisation
0.0420
μB

Additional Information

Prototype ID

AB2C3_5429_spg12

Decomposition

TiPt TaPt

Computed at

2025-04-15 10:30:02

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: agm018409249).

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 agm018409249
data_agm018409249
_cell_length_a     4.89176
_cell_length_b     5.61930
_cell_length_c     6.90558
_cell_angle_alpha  90.00000
_cell_angle_beta   89.88620
_cell_angle_gamma  90.00000
_cell_volume       189.82212
_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
  Ta1 Ta 0.66464 0.00000 0.83257 1.00000
  Ta2 Ta 0.33536 0.00000 0.16743 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Ti2 Ti 0.00000 0.50000 0.50000 1.00000
  Ti3 Ti 0.66826 0.50000 0.83455 1.00000
  Ti4 Ti 0.33174 0.50000 0.16545 1.00000
  Pt1 Pt 0.16474 0.74787 0.83131 1.00000
  Pt2 Pt 0.50000 0.25186 0.50000 1.00000
  Pt3 Pt 0.83526 0.25213 0.16869 1.00000
  Pt4 Pt 0.16474 0.25213 0.83131 1.00000
  Pt5 Pt 0.83526 0.74787 0.16869 1.00000
  Pt6 Pt 0.50000 0.74814 0.50000 1.00000
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