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TcNi2Pt

Alexandria ALEX

Alex-ID: agm005708402 · Space group: C2/m (#12)

Basic Information

Formula
TcNi2Pt
Alex-ID
agm005708402
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
104.42
ų
Cell a
2.6671
Å
Cell b
5.7712
Å
Cell c
7.1012
Å
α angle
88.98
°
β angle
79.18
°
γ angle
76.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcNi2Pt
Tc
2.00 · 25.0%
Ni
4.00 · 50.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0700
eV/atom
Formation energy
-0.0551
eV/atom
Corrected total energy
-56.4844
eV
Raw total energy
-56.4844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0357
eV
DOS at Fermi level
8.8484
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9001_spg74

Decomposition

Ni3Pt Tc3Pt

Computed at

2023-07-13 00:23:02.622928

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: agm005708402).

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 agm005708402
data_agm005708402
_cell_length_a     2.66712
_cell_length_b     5.77123
_cell_length_c     7.10122
_cell_angle_alpha  88.98476
_cell_angle_beta   79.17596
_cell_angle_gamma  76.63989
_cell_volume       104.41816
_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 0.11780 0.93779 0.82661 1.00000
  Tc2 Tc 0.88220 0.06226 0.17334 1.00000
  Ni1 Ni 0.63051 0.68058 0.05839 1.00000
  Ni2 Ni 0.36949 0.31947 0.94156 1.00000
  Ni3 Ni 0.86169 0.57140 0.70523 1.00000
  Ni4 Ni 0.13831 0.42865 0.29473 1.00000
  Pt1 Pt 0.38788 0.79327 0.43098 1.00000
  Pt2 Pt 0.61212 0.20678 0.56897 1.00000
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