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Co2Tc2Pt

Alexandria ALEX

Alex-ID: agm005406919 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Co2Tc2Pt
Alex-ID
agm005406919
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
71.39
ų
Cell a
6.2181
Å
Cell b
6.2181
Å
Cell c
6.2181
Å
α angle
146.91
°
β angle
146.91
°
γ angle
47.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2Tc2Pt
Co
2.00 · 40.0%
Tc
2.00 · 40.0%
Pt
1.00 · 20.0%

Energy & Stability

Energy above hull
0.5775
eV/atom
Formation energy
0.4219
eV/atom
Corrected total energy
-38.9581
eV
Raw total energy
-38.9581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
6.8855
Total magnetisation
-0.0016
μB

Additional Information

Prototype ID

AB2C2_582_spg139

Decomposition

Co3Pt Tc3Pt Co

Computed at

2023-03-17 12:24:55.891897

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: agm005406919).

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 agm005406919
data_agm005406919
_cell_length_a     6.21812
_cell_length_b     6.21812
_cell_length_c     6.21812
_cell_angle_alpha  146.90758
_cell_angle_beta   146.90758
_cell_angle_gamma  47.50065
_cell_volume       71.39210
_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
  Co1 Co 0.25000 0.75000 0.50000 1.00000
  Co2 Co 0.75000 0.25000 0.50000 1.00000
  Tc1 Tc 0.60393 0.60393 0.00000 1.00000
  Tc2 Tc 0.39607 0.39607 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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