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Ti(Pd3Pt)2

Alexandria ALEX

Alex-ID: agm005666830 · Space group: C2/m (#12)

Basic Information

Formula
Ti(Pd3Pt)2
Alex-ID
agm005666830
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
143.33
ų
Cell a
2.7489
Å
Cell b
7.9077
Å
Cell c
6.9757
Å
α angle
76.65
°
β angle
78.64
°
γ angle
79.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(Pd3Pt)2
Ti
1.00 · 11.1%
Pd
6.00 · 66.7%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2503
eV/atom
Formation energy
-0.1293
eV/atom
Corrected total energy
-52.3915
eV
Raw total energy
-52.3914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
10.4788
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_718_spg12

Decomposition

Ti(Pd3Pt)2

Computed at

2023-07-09 19:50:46.634110

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: agm005666830).

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 agm005666830
data_agm005666830
_cell_length_a     2.74892
_cell_length_b     7.90771
_cell_length_c     6.97570
_cell_angle_alpha  76.65286
_cell_angle_beta   78.63602
_cell_angle_gamma  79.99026
_cell_volume       143.33224
_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 0.50000 0.50000 1.00000
  Pd1 Pd 0.76450 0.63570 0.83530 1.00000
  Pd2 Pd 0.23550 0.36430 0.16470 1.00000
  Pd3 Pd 0.06240 0.70477 0.17044 1.00000
  Pd4 Pd 0.35170 0.80817 0.48843 1.00000
  Pd5 Pd 0.93760 0.29523 0.82956 1.00000
  Pd6 Pd 0.64830 0.19183 0.51157 1.00000
  Pt1 Pt 0.11403 0.95465 0.81729 1.00000
  Pt2 Pt 0.88597 0.04535 0.18271 1.00000
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