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Ta5PPt

Alexandria ALEX

Alex-ID: agm005517618 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ta5PPt
Alex-ID
agm005517618
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
249.85
ų
Cell a
6.0138
Å
Cell b
6.0138
Å
Cell c
14.5036
Å
α angle
90.00
°
β angle
90.00
°
γ angle
151.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta5PPt
P
2.00 · 14.3%
Pt
2.00 · 14.3%
Ta
10.00 · 71.4%

Energy & Stability

Energy above hull
0.3944
eV/atom
Formation energy
-0.1564
eV/atom
Corrected total energy
-143.7112
eV
Raw total energy
-143.7112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
14.6146
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_216_spg63

Decomposition

Ta11Pt4 Ta3P TaPt

Computed at

2023-06-19 11:45:12

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: agm005517618).

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 agm005517618
data_agm005517618
_cell_length_a     6.01376
_cell_length_b     6.01376
_cell_length_c     14.50357
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  151.55363
_cell_volume       249.85041
_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
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.47867 0.52133 0.25000 1.00000
  Pt2 Pt 0.52133 0.47867 0.75000 1.00000
  Ta1 Ta 0.12019 0.87981 0.13600 1.00000
  Ta2 Ta 0.87981 0.12019 0.63600 1.00000
  Ta3 Ta 0.12019 0.87981 0.36400 1.00000
  Ta4 Ta 0.87981 0.12019 0.86400 1.00000
  Ta5 Ta 0.65814 0.34186 0.56292 1.00000
  Ta6 Ta 0.34186 0.65814 0.06292 1.00000
  Ta7 Ta 0.65814 0.34186 0.93708 1.00000
  Ta8 Ta 0.34186 0.65814 0.43708 1.00000
  Ta9 Ta 0.21826 0.78174 0.75000 1.00000
  Ta10 Ta 0.78174 0.21826 0.25000 1.00000
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