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Ti4PdPt3

Alexandria ALEX

Alex-ID: agm063397935 · Space group: Fmmm (#69)

Basic Information

Formula
Ti4PdPt3
Alex-ID
agm063397935
Elements
3
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
124.18
ų
Cell a
6.8626
Å
Cell b
6.3308
Å
Cell c
4.7980
Å
α angle
74.72
°
β angle
62.86
°
γ angle
42.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4PdPt3
Ti
4.00 · 50.0%
Pd
1.00 · 12.5%
Pt
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0227
eV/atom
Formation energy
-0.8022
eV/atom
Corrected total energy
-61.4538
eV
Raw total energy
-61.4538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
9.3732
Total magnetisation
0.7479
μB

Additional Information

Prototype ID

AB3C4_1212_spg12

Decomposition

Ti6PdPt5 Ti3Pt Ti3Pd5

Computed at

2025-07-01 12:35:43

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: agm063397935).

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 agm063397935
data_agm063397935
_cell_length_a     6.86258
_cell_length_b     6.33084
_cell_length_c     4.79804
_cell_angle_alpha  74.72421
_cell_angle_beta   62.86366
_cell_angle_gamma  42.41213
_cell_volume       124.18226
_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 0.87416 0.87416 0.62584 1.00000
  Ti2 Ti 0.12584 0.12584 0.37416 1.00000
  Ti3 Ti 0.62584 0.62584 0.87416 1.00000
  Ti4 Ti 0.37416 0.37416 0.12584 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.24966 0.24966 0.75034 1.00000
  Pt3 Pt 0.75034 0.75034 0.24966 1.00000
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