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Ta(PdPt3)2

Alexandria ALEX

Alex-ID: agm005671870 · Space group: C2/c (#15)

Basic Information

Formula
Ta(PdPt3)2
Alex-ID
agm005671870
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
293.13
ų
Cell a
5.2684
Å
Cell b
7.5712
Å
Cell c
7.5712
Å
α angle
100.90
°
β angle
95.54
°
γ angle
95.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta(PdPt3)2
Ta
2.00 · 11.1%
Pd
4.00 · 22.2%
Pt
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2286
eV/atom
Formation energy
-0.1565
eV/atom
Corrected total energy
-120.3499
eV
Raw total energy
-120.3499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
19.5579
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1484_spg15

Decomposition

Ta(PdPt3)2

Computed at

2023-07-09 04:03:15.530701

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: agm005671870).

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 agm005671870
data_agm005671870
_cell_length_a     5.26845
_cell_length_b     7.57120
_cell_length_c     7.57120
_cell_angle_alpha  100.90415
_cell_angle_beta   95.53777
_cell_angle_gamma  95.53775
_cell_volume       293.12505
_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
  Ta1 Ta 0.25000 0.90278 0.09722 1.00000
  Ta2 Ta 0.75000 0.09722 0.90278 1.00000
  Pd1 Pd 0.11701 0.38224 0.35025 1.00000
  Pd2 Pd 0.38299 0.64975 0.61776 1.00000
  Pd3 Pd 0.88299 0.61776 0.64975 1.00000
  Pd4 Pd 0.61701 0.35025 0.38224 1.00000
  Pt1 Pt 0.51190 0.33076 0.73424 1.00000
  Pt2 Pt 0.98810 0.26576 0.66924 1.00000
  Pt3 Pt 0.48810 0.66924 0.26576 1.00000
  Pt4 Pt 0.01190 0.73424 0.33076 1.00000
  Pt5 Pt 0.70702 0.93248 0.55984 1.00000
  Pt6 Pt 0.79298 0.44016 0.06752 1.00000
  Pt7 Pt 0.29298 0.06752 0.44016 1.00000
  Pt8 Pt 0.20702 0.55984 0.93248 1.00000
  Pt9 Pt 0.31014 0.23893 0.04302 1.00000
  Pt10 Pt 0.18986 0.95698 0.76107 1.00000
  Pt11 Pt 0.68986 0.76107 0.95698 1.00000
  Pt12 Pt 0.81014 0.04302 0.23893 1.00000
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