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Ta2PdPt3

Alexandria ALEX

Alex-ID: agm013595652 · Space group: C2/m (#12)

Basic Information

Formula
Ta2PdPt3
Alex-ID
agm013595652
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
196.31
ų
Cell a
4.8078
Å
Cell b
4.8078
Å
Cell c
8.4929
Å
α angle
89.95
°
β angle
90.05
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2PdPt3
Ta
4.00 · 33.3%
Pd
2.00 · 16.7%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6865
eV/atom
Corrected total energy
-102.5624
eV
Raw total energy
-102.5623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1345
eV
DOS at Fermi level
3.5702
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1121_spg58

Decomposition

Ta2PdPt3

Computed at

2025-01-15 22:51:59

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: agm013595652).

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 agm013595652
data_agm013595652
_cell_length_a     4.80783
_cell_length_b     4.80783
_cell_length_c     8.49287
_cell_angle_alpha  89.94895
_cell_angle_beta   90.05105
_cell_angle_gamma  90.05896
_cell_volume       196.31387
_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 0.23895 0.23895 0.50000 1.00000
  Ta2 Ta 0.73782 0.26218 0.99448 1.00000
  Ta3 Ta 0.76105 0.76105 0.50000 1.00000
  Ta4 Ta 0.26218 0.73782 0.00552 1.00000
  Pd1 Pd 0.27332 0.72668 0.66995 1.00000
  Pd2 Pd 0.72668 0.27332 0.33005 1.00000
  Pt1 Pt 0.77290 0.76730 0.83734 1.00000
  Pt2 Pt 0.76730 0.77290 0.16266 1.00000
  Pt3 Pt 0.22710 0.23270 0.16266 1.00000
  Pt4 Pt 0.23270 0.22710 0.83734 1.00000
  Pt5 Pt 0.73506 0.26494 0.65322 1.00000
  Pt6 Pt 0.26494 0.73506 0.34678 1.00000
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