Navigation

HEAS Data Platform · Materials Science Database

TaCuPt

Alexandria ALEX

Alex-ID: agm005656105 · Space group: C2/c (#15)

Basic Information

Formula
TaCuPt
Alex-ID
agm005656105
Elements
3
Sites
6
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
91.59
ų
Cell a
5.7120
Å
Cell b
4.7822
Å
Cell c
4.7727
Å
α angle
60.10
°
β angle
125.86
°
γ angle
106.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaCuPt
Ta
2.00 · 33.3%
Cu
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0638
eV/atom
Formation energy
-0.3626
eV/atom
Corrected total energy
-46.3771
eV
Raw total energy
-46.3771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0316
eV
DOS at Fermi level
3.3760
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC_285_spg43

Decomposition

Cu TaPt

Computed at

2023-06-19 08:39:56.817119

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: agm005656105).

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 agm005656105
data_agm005656105
_cell_length_a     5.71200
_cell_length_b     4.78225
_cell_length_c     4.77267
_cell_angle_alpha  60.09786
_cell_angle_beta   125.86086
_cell_angle_gamma  106.96706
_cell_volume       91.59280
_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 0.86648 0.55600 0.58426 1.00000
  Ta2 Ta 0.36647 0.57117 0.57654 1.00000
  Cu1 Cu 0.36637 0.90928 0.90742 1.00000
  Cu2 Cu 0.86657 0.21789 0.25338 1.00000
  Pt1 Pt 0.86637 0.88706 0.91881 1.00000
  Pt2 Pt 0.36657 0.24011 0.24198 1.00000
Get direct link