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Ta5Pt4

Alexandria ALEX

Alex-ID: agm005504941 · Space group: I4/mmm (#139)

Basic Information

Formula
Ta5Pt4
Alex-ID
agm005504941
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
152.18
ų
Cell a
6.5230
Å
Cell b
6.5230
Å
Cell c
6.5230
Å
α angle
95.22
°
β angle
95.22
°
γ angle
144.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta5Pt4
Ta
5.00 · 55.6%
Pt
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1776
eV/atom
Formation energy
-0.4101
eV/atom
Corrected total energy
-87.3064
eV
Raw total energy
-87.3064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1139
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

TaPt Ta11Pt4

Computed at

2023-03-19 15:42:35.749784

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: agm005504941).

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 agm005504941
data_agm005504941
_cell_length_a     6.52298
_cell_length_b     6.52298
_cell_length_c     6.52298
_cell_angle_alpha  95.21819
_cell_angle_beta   95.21819
_cell_angle_gamma  144.89531
_cell_volume       152.17931
_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 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.32896 0.67104 0.00000 1.00000
  Ta3 Ta 0.67104 0.67104 0.34207 1.00000
  Ta4 Ta 0.32896 0.32896 0.65793 1.00000
  Ta5 Ta 0.67104 0.32896 0.00000 1.00000
  Pt1 Pt 0.32787 0.00000 0.32787 1.00000
  Pt2 Pt 0.67213 0.00000 0.67213 1.00000
  Pt3 Pt 0.00000 0.67213 0.67213 1.00000
  Pt4 Pt 0.00000 0.32787 0.32787 1.00000
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