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Tc3Ni

Alexandria ALEX

Alex-ID: agm003220522 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Tc3Ni
Alex-ID
agm003220522
Elements
2
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
217.70
ų
Cell a
5.3781
Å
Cell b
5.3781
Å
Cell c
8.6908
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc3Ni
Ni
4.00 · 25.0%
Tc
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0588
eV/atom
Formation energy
-0.0392
eV/atom
Corrected total energy
-148.1543
eV
Raw total energy
-148.1543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
9.2593
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_5_spg194

Decomposition

Tc3Ni

Computed at

2021-12-06 11:15:13.323674

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: agm003220522).

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 agm003220522
data_agm003220522
_cell_length_a     5.37814
_cell_length_b     5.37814
_cell_length_c     8.69082
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       217.69829
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Ni3 Ni 0.33333 0.66667 0.25000 1.00000
  Ni4 Ni 0.66667 0.33333 0.75000 1.00000
  Tc1 Tc 0.00000 0.50000 0.00000 1.00000
  Tc2 Tc 0.00000 0.50000 0.50000 1.00000
  Tc3 Tc 0.16649 0.33297 0.75000 1.00000
  Tc4 Tc 0.16649 0.83351 0.75000 1.00000
  Tc5 Tc 0.33297 0.16649 0.25000 1.00000
  Tc6 Tc 0.50000 0.00000 0.00000 1.00000
  Tc7 Tc 0.50000 0.00000 0.50000 1.00000
  Tc8 Tc 0.50000 0.50000 0.00000 1.00000
  Tc9 Tc 0.50000 0.50000 0.50000 1.00000
  Tc10 Tc 0.66703 0.83351 0.75000 1.00000
  Tc11 Tc 0.83351 0.16649 0.25000 1.00000
  Tc12 Tc 0.83351 0.66703 0.25000 1.00000
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