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TaPt2

Alexandria ALEX

Alex-ID: agm005448067 · Space group: C2/m (#12)

Basic Information

Formula
TaPt2
Alex-ID
agm005448067
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
98.64
ų
Cell a
5.3853
Å
Cell b
5.3853
Å
Cell c
6.6710
Å
α angle
74.57
°
β angle
74.57
°
γ angle
32.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaPt2
Ta
2.00 · 33.3%
Pt
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2514
eV/atom
Formation energy
-0.4860
eV/atom
Corrected total energy
-50.9732
eV
Raw total energy
-50.9732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0668
eV
DOS at Fermi level
3.9036
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2148_spg12

Decomposition

TaPt2

Computed at

2023-03-22 00:20:58.269619

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: agm005448067).

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 agm005448067
data_agm005448067
_cell_length_a     5.38529
_cell_length_b     5.38529
_cell_length_c     6.67102
_cell_angle_alpha  74.56672
_cell_angle_beta   74.56672
_cell_angle_gamma  32.04693
_cell_volume       98.64376
_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 0.68690 0.68690 0.35948 1.00000
  Ta2 Ta 0.31310 0.31310 0.64052 1.00000
  Pt1 Pt 0.02834 0.02834 0.69398 1.00000
  Pt2 Pt 0.64705 0.64705 0.95515 1.00000
  Pt3 Pt 0.35295 0.35295 0.04485 1.00000
  Pt4 Pt 0.97166 0.97166 0.30602 1.00000
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