Navigation

HEAS Data Platform · Materials Science Database

TaTi2Pt9

Alexandria ALEX

Alex-ID: agm044794201 · Space group: R-3m (#166)

Basic Information

Formula
TaTi2Pt9
Alex-ID
agm044794201
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
187.43
ų
Cell a
7.6297
Å
Cell b
7.6297
Å
Cell c
7.6297
Å
α angle
43.03
°
β angle
43.03
°
γ angle
43.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTi2Pt9
Ta
1.00 · 8.3%
Ti
2.00 · 16.7%
Pt
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-0.7810
eV/atom
Corrected total energy
-91.8070
eV
Raw total energy
-91.8070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8091
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_32_spg166

Decomposition

TiPt3 TaPt3

Computed at

2024-12-06 10:03:11

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: agm044794201).

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 agm044794201
data_agm044794201
_cell_length_a     7.62973
_cell_length_b     7.62973
_cell_length_c     7.62973
_cell_angle_alpha  43.02528
_cell_angle_beta   43.02528
_cell_angle_gamma  43.02528
_cell_volume       187.43392
_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 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.78243 0.78243 0.78243 1.00000
  Ti2 Ti 0.21757 0.21757 0.21757 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.50000 0.00000 0.50000 1.00000
  Pt3 Pt 0.00000 0.50000 0.50000 1.00000
  Pt4 Pt 0.22100 0.72345 0.72345 1.00000
  Pt5 Pt 0.72345 0.72345 0.22100 1.00000
  Pt6 Pt 0.72345 0.22100 0.72345 1.00000
  Pt7 Pt 0.77900 0.27655 0.27655 1.00000
  Pt8 Pt 0.27655 0.27655 0.77900 1.00000
  Pt9 Pt 0.27655 0.77900 0.27655 1.00000
Get direct link