Navigation

HEAS Data Platform · Materials Science Database

Nb5Tc4Ni

Alexandria ALEX

Alex-ID: agm006116676 · Space group: P4/mmm (#123)

Basic Information

Formula
Nb5Tc4Ni
Alex-ID
agm006116676
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
160.22
ų
Cell a
3.2022
Å
Cell b
3.2022
Å
Cell c
15.6249
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb5Tc4Ni
Nb
5.00 · 50.0%
Tc
4.00 · 40.0%
Ni
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0439
eV/atom
Formation energy
-0.2793
eV/atom
Corrected total energy
-100.3891
eV
Raw total energy
-100.3891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2526
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C5_155_spg123

Decomposition

Nb3Tc2 NbTc NbNi3

Computed at

2023-10-17 17:05:17

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: agm006116676).

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 agm006116676
data_agm006116676
_cell_length_a     3.20217
_cell_length_b     3.20217
_cell_length_c     15.62491
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       160.21614
_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
  Nb1 Nb 0.50000 0.50000 0.09493 1.00000
  Nb2 Nb 0.50000 0.50000 0.29578 1.00000
  Nb3 Nb 0.50000 0.50000 0.50000 1.00000
  Nb4 Nb 0.50000 0.50000 0.70422 1.00000
  Nb5 Nb 0.50000 0.50000 0.90507 1.00000
  Tc1 Tc 0.00000 0.00000 0.19328 1.00000
  Tc2 Tc 0.00000 0.00000 0.39809 1.00000
  Tc3 Tc 0.00000 0.00000 0.60191 1.00000
  Tc4 Tc 0.00000 0.00000 0.80672 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
Get direct link