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HEAS Data Platform · Materials Science Database

Tc2Ni

Alexandria ALEX

Alex-ID: agm005503244 · Space group: P-62m (#189)

Basic Information

Formula
Tc2Ni
Alex-ID
agm005503244
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
120.11
ų
Cell a
7.1478
Å
Cell b
7.1478
Å
Cell c
2.7146
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2Ni
Tc
6.00 · 66.7%
Ni
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1135
eV/atom
Formation energy
0.0264
eV/atom
Corrected total energy
-79.3102
eV
Raw total energy
-79.3102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6748
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2_46_spg189

Decomposition

Tc3Ni Ni

Computed at

2023-03-19 14:07:10.025502

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: agm005503244).

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 agm005503244
data_agm005503244
_cell_length_a     7.14777
_cell_length_b     7.14777
_cell_length_c     2.71457
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       120.10846
_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 0.30038 0.00000 0.00000 1.00000
  Tc2 Tc 0.00000 0.30038 0.00000 1.00000
  Tc3 Tc 0.69962 0.69962 0.00000 1.00000
  Tc4 Tc 0.63456 0.00000 0.50000 1.00000
  Tc5 Tc 0.00000 0.63456 0.50000 1.00000
  Tc6 Tc 0.36544 0.36544 0.50000 1.00000
  Ni1 Ni 0.33333 0.66667 0.00000 1.00000
  Ni2 Ni 0.66667 0.33333 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
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