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Tc(NiPt)2

Alexandria ALEX

Alex-ID: agm040292568 · Space group: I4/mmm (#139)

Basic Information

Formula
Tc(NiPt)2
Alex-ID
agm040292568
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
67.94
ų
Cell a
9.3859
Å
Cell b
9.3859
Å
Cell c
9.3859
Å
α angle
163.34
°
β angle
163.34
°
γ angle
23.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc(NiPt)2
Tc
1.00 · 20.0%
Ni
2.00 · 40.0%
Pt
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
-0.0750
eV/atom
Corrected total energy
-34.4846
eV
Raw total energy
-34.4846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
7.6184
Total magnetisation
1.4732
μB

Additional Information

Prototype ID

AB2C2_417_spg65

Decomposition

Ni3Pt NiPt Tc3Pt

Computed at

2025-04-15 20:50:51

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: agm040292568).

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 agm040292568
data_agm040292568
_cell_length_a     9.38586
_cell_length_b     9.38586
_cell_length_c     9.38586
_cell_angle_alpha  163.34075
_cell_angle_beta   163.34075
_cell_angle_gamma  23.64425
_cell_volume       67.93821
_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
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.79182 0.79182 0.00000 1.00000
  Ni2 Ni 0.20818 0.20818 0.00000 1.00000
  Pt1 Pt 0.60618 0.60618 0.00000 1.00000
  Pt2 Pt 0.39382 0.39382 0.00000 1.00000
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