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TaPt

Alexandria ALEX

Alex-ID: agm005448086 · Space group: Cm (#8)

Basic Information

Formula
TaPt
Alex-ID
agm005448086
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
101.76
ų
Cell a
5.4263
Å
Cell b
5.4263
Å
Cell c
6.8892
Å
α angle
72.06
°
β angle
72.06
°
γ angle
31.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaPt
Ta
3.00 · 50.0%
Pt
3.00 · 50.0%

Energy & Stability

Energy above hull
0.2265
eV/atom
Formation energy
-0.4133
eV/atom
Corrected total energy
-56.3015
eV
Raw total energy
-56.3015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2082
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_37_spg8

Decomposition

TaPt

Computed at

2023-03-22 00:20:11.719467

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: agm005448086).

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 agm005448086
data_agm005448086
_cell_length_a     5.42632
_cell_length_b     5.42632
_cell_length_c     6.88921
_cell_angle_alpha  72.05736
_cell_angle_beta   72.05736
_cell_angle_gamma  31.97756
_cell_volume       101.76238
_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 0.93697 0.93697 0.59622 1.00000
  Ta2 Ta 0.65045 0.65045 0.66725 1.00000
  Ta3 Ta 0.29575 0.29575 0.95628 1.00000
  Pt1 Pt 0.00742 0.00742 0.00020 1.00000
  Pt2 Pt 0.61458 0.61458 0.26328 1.00000
  Pt3 Pt 0.32815 0.32815 0.35009 1.00000
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