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TaPt2O

Alexandria ALEX

Alex-ID: agm002871237 · Space group: I-42d (#122)

Basic Information

Formula
TaPt2O
Alex-ID
agm002871237
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
143.21
ų
Cell a
5.9261
Å
Cell b
5.9261
Å
Cell c
5.8471
Å
α angle
59.55
°
β angle
59.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaPt2O
O
2.00 · 25.0%
Pt
4.00 · 50.0%
Ta
2.00 · 25.0%

Energy & Stability

Energy above hull
1.4822
eV/atom
Formation energy
-0.1138
eV/atom
Corrected total energy
-58.8846
eV
Raw total energy
-57.4800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8640
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_147_spg122

Decomposition

TaPt3 TaPt5 Ta2O5

Computed at

2016-12-26 15:19:47

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: agm002871237).

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 agm002871237
data_agm002871237
_cell_length_a     5.92607
_cell_length_b     5.92607
_cell_length_c     5.84711
_cell_angle_alpha  59.55226
_cell_angle_beta   59.55226
_cell_angle_gamma  90.00000
_cell_volume       143.20981
_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
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.25000 0.75000 0.50000 1.00000
  Pt1 Pt 0.58504 0.12500 0.25000 1.00000
  Pt2 Pt 0.16496 0.62500 0.25000 1.00000
  Pt3 Pt 0.37500 0.41496 0.75000 1.00000
  Pt4 Pt 0.87500 0.83504 0.75000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.75000 0.25000 0.50000 1.00000
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