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Ta3CoPt2

Alexandria ALEX

Alex-ID: agm033154585 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ta3CoPt2
Alex-ID
agm033154585
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
94.08
ų
Cell a
2.8153
Å
Cell b
2.8153
Å
Cell c
11.8704
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3CoPt2
Ta
3.00 · 50.0%
Co
1.00 · 16.7%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0475
eV/atom
Formation energy
-0.4641
eV/atom
Corrected total energy
-57.6424
eV
Raw total energy
-57.6424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
4.5207
Total magnetisation
-0.0011
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

Ta2Co2Pt Ta7Co6 TaPt

Computed at

2025-04-13 15:36:37

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: agm033154585).

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 agm033154585
data_agm033154585
_cell_length_a     2.81528
_cell_length_b     2.81528
_cell_length_c     11.87043
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       94.08253
_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 0.00000 0.00000 0.64937 1.00000
  Ta3 Ta 0.00000 0.00000 0.35063 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.50000 0.50000 0.82766 1.00000
  Pt2 Pt 0.50000 0.50000 0.17234 1.00000
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