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Ti2AlPt3

Alexandria ALEX

Alex-ID: agm005705806 · Space group: Cmmm (#65)

Basic Information

Formula
Ti2AlPt3
Alex-ID
agm005705806
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
183.06
ų
Cell a
4.0133
Å
Cell b
6.3488
Å
Cell c
7.5739
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2AlPt3
Ti
4.00 · 33.3%
Al
2.00 · 16.7%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
-0.9108
eV/atom
Corrected total energy
-86.5288
eV
Raw total energy
-86.5288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
9.8208
Total magnetisation
0.4654
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

AlPt TiPt

Computed at

2023-08-26 18:11:35.616327

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: agm005705806).

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 agm005705806
data_agm005705806
_cell_length_a     4.01327
_cell_length_b     6.34884
_cell_length_c     7.57389
_cell_angle_alpha  90.00110
_cell_angle_beta   90.00375
_cell_angle_gamma  71.54681
_cell_volume       183.05685
_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 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.00000 0.00000 0.50000 1.00000
  Ti3 Ti 0.33405 0.33167 0.50000 1.00000
  Ti4 Ti 0.66595 0.66833 0.50000 1.00000
  Al1 Al 0.33200 0.33589 1.00000 1.00000
  Al2 Al 0.66800 0.66411 0.00000 1.00000
  Pt1 Pt 0.83400 0.33213 0.76169 1.00000
  Pt2 Pt 0.49989 0.00000 0.24237 1.00000
  Pt3 Pt 0.16600 0.66787 0.23831 1.00000
  Pt4 Pt 0.83375 0.33213 0.23831 1.00000
  Pt5 Pt 0.16625 0.66787 0.76169 1.00000
  Pt6 Pt 0.50011 1.00000 0.75763 1.00000
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