Navigation

HEAS Data Platform · Materials Science Database

SiTcNi

Alexandria ALEX

Alex-ID: agm005693260 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
SiTcNi
Alex-ID
agm005693260
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
75.45
ų
Cell a
3.5180
Å
Cell b
3.5180
Å
Cell c
6.0960
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiTcNi
Si
2.00 · 33.3%
Tc
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1131
eV/atom
Formation energy
-0.3669
eV/atom
Corrected total energy
-45.3472
eV
Raw total energy
-45.3472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
5.2381
Total magnetisation
0.0045
μB

Additional Information

Prototype ID

ABC_5_spg129

Decomposition

SiTc2 SiNi2

Computed at

2023-06-18 11:01:46.679440

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: agm005693260).

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 agm005693260
data_agm005693260
_cell_length_a     3.51797
_cell_length_b     3.51797
_cell_length_c     6.09602
_cell_angle_alpha  89.99947
_cell_angle_beta   89.99946
_cell_angle_gamma  90.00013
_cell_volume       75.44514
_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
  Si1 Si 0.75007 0.75007 0.25215 1.00000
  Si2 Si 0.24993 0.24993 0.74785 1.00000
  Tc1 Tc 0.25006 0.25006 0.35153 1.00000
  Tc2 Tc 0.74994 0.74994 0.64847 1.00000
  Ni1 Ni 0.74997 0.25003 0.00000 1.00000
  Ni2 Ni 0.25003 0.74997 1.00000 1.00000
Get direct link