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TiPt

Alexandria ALEX

Alex-ID: agm004453099 · Space group: I4/m (#87)

Basic Information

Formula
TiPt
Alex-ID
agm004453099
Elements
2
Sites
16
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
276.46
ų
Cell a
9.8601
Å
Cell b
9.8601
Å
Cell c
2.8436
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiPt
Ti
8.00 · 50.0%
Pt
8.00 · 50.0%

Energy & Stability

Energy above hull
0.4895
eV/atom
Formation energy
-0.4208
eV/atom
Corrected total energy
-118.5971
eV
Raw total energy
-118.5971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0527
eV
DOS at Fermi level
16.5301
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2162_spg87

Decomposition

TiPt

Computed at

2022-05-30 13:41:53.364720

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: agm004453099).

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 agm004453099
data_agm004453099
_cell_length_a     9.86005
_cell_length_b     9.86005
_cell_length_c     2.84362
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       276.45826
_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 0.39275 0.85564 0.00000 1.00000
  Ti2 Ti 0.60725 0.14436 0.00000 1.00000
  Ti3 Ti 0.14436 0.39275 0.00000 1.00000
  Ti4 Ti 0.85564 0.60725 0.00000 1.00000
  Ti5 Ti 0.89275 0.35564 0.50000 1.00000
  Ti6 Ti 0.10725 0.64436 0.50000 1.00000
  Ti7 Ti 0.64436 0.89275 0.50000 1.00000
  Ti8 Ti 0.35564 0.10725 0.50000 1.00000
  Pt1 Pt 0.40957 0.32400 0.00000 1.00000
  Pt2 Pt 0.59043 0.67600 0.00000 1.00000
  Pt3 Pt 0.67600 0.40957 0.00000 1.00000
  Pt4 Pt 0.32400 0.59043 0.00000 1.00000
  Pt5 Pt 0.90957 0.82400 0.50000 1.00000
  Pt6 Pt 0.09043 0.17600 0.50000 1.00000
  Pt7 Pt 0.17600 0.90957 0.50000 1.00000
  Pt8 Pt 0.82400 0.09043 0.50000 1.00000
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