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TiPd4Pt3

Alexandria ALEX

Alex-ID: agm006064083 · Space group: Immm (#71)

Basic Information

Formula
TiPd4Pt3
Alex-ID
agm006064083
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
129.03
ų
Cell a
2.8025
Å
Cell b
8.5261
Å
Cell c
7.0214
Å
α angle
127.38
°
β angle
101.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiPd4Pt3
Pt
3.00 · 37.5%
Pd
4.00 · 50.0%
Ti
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2111
eV/atom
Formation energy
-0.2250
eV/atom
Corrected total energy
-48.7303
eV
Raw total energy
-48.7303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0418
eV
DOS at Fermi level
8.3975
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_352_spg71

Decomposition

Ti(Pd3Pt)2 Ti4PdPt15 TiPd2Pt5

Computed at

2023-10-07 12:08:36.533423

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: agm006064083).

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 agm006064083
data_agm006064083
_cell_length_a     2.80247
_cell_length_b     8.52613
_cell_length_c     7.02137
_cell_angle_alpha  127.38413
_cell_angle_beta   101.51166
_cell_angle_gamma  90.00000
_cell_volume       129.03425
_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
  Pt1 Pt 0.19852 0.19852 0.39704 1.00000
  Pt2 Pt 0.80148 0.80148 0.60296 1.00000
  Pt3 Pt 0.00000 0.50000 0.00000 1.00000
  Pd1 Pd 0.37314 0.60396 0.74628 1.00000
  Pd2 Pd 0.62686 0.39604 0.25372 1.00000
  Pd3 Pd 0.62686 0.85768 0.25372 1.00000
  Pd4 Pd 0.37314 0.14232 0.74628 1.00000
  Ti1 Ti 0.50000 0.00000 0.00000 1.00000
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