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Tc2Ni17

Alexandria ALEX

Alex-ID: agm005529633 · Space group: R-3m (#166)

Basic Information

Formula
Tc2Ni17
Alex-ID
agm005529633
Elements
2
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
224.26
ų
Cell a
6.1337
Å
Cell b
6.1337
Å
Cell c
6.1337
Å
α angle
81.77
°
β angle
81.77
°
γ angle
81.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2Ni17
Tc
2.00 · 10.5%
Ni
17.00 · 89.5%

Energy & Stability

Energy above hull
0.2397
eV/atom
Formation energy
0.2260
eV/atom
Corrected total energy
-114.7641
eV
Raw total energy
-114.7641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
29.1835
Total magnetisation
15.2200
μB

Additional Information

Prototype ID

A2B17_5_spg166

Decomposition

Tc3Ni Ni

Computed at

2023-05-30 02:09:03.817433

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: agm005529633).

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 agm005529633
data_agm005529633
_cell_length_a     6.13368
_cell_length_b     6.13368
_cell_length_c     6.13368
_cell_angle_alpha  81.77378
_cell_angle_beta   81.77377
_cell_angle_gamma  81.77377
_cell_volume       224.25908
_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 0.67765 0.67765 0.67765 1.00000
  Tc2 Tc 0.32235 0.32235 0.32235 1.00000
  Ni1 Ni 0.34941 0.34941 0.83923 1.00000
  Ni2 Ni 0.34941 0.83923 0.34941 1.00000
  Ni3 Ni 0.09936 0.09936 0.09936 1.00000
  Ni4 Ni 0.90064 0.90064 0.90064 1.00000
  Ni5 Ni 0.00000 0.00000 0.50000 1.00000
  Ni6 Ni 0.50000 0.00000 0.00000 1.00000
  Ni7 Ni 0.00000 0.50000 0.00000 1.00000
  Ni8 Ni 0.30967 0.69033 0.00000 1.00000
  Ni9 Ni 0.00000 0.30967 0.69033 1.00000
  Ni10 Ni 0.69033 1.00000 0.30967 1.00000
  Ni11 Ni 0.69033 0.30967 1.00000 1.00000
  Ni12 Ni 1.00000 0.69033 0.30967 1.00000
  Ni13 Ni 0.30967 0.00000 0.69033 1.00000
  Ni14 Ni 0.65059 0.16077 0.65059 1.00000
  Ni15 Ni 0.65059 0.65059 0.16077 1.00000
  Ni16 Ni 0.16077 0.65059 0.65059 1.00000
  Ni17 Ni 0.83923 0.34941 0.34941 1.00000
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