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SiTcNi

Alexandria ALEX

Alex-ID: agm002022697 · Space group: Cm (#8)

Basic Information

Formula
SiTcNi
Alex-ID
agm002022697
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
152.16
ų
Cell a
6.0429
Å
Cell b
2.8113
Å
Cell c
9.0073
Å
α angle
90.00
°
β angle
96.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiTcNi
Ni
4.00 · 33.3%
Si
4.00 · 33.3%
Tc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1515
eV/atom
Formation energy
-0.3286
eV/atom
Corrected total energy
-90.2344
eV
Raw total energy
-90.2344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2662
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

ABC_4591_spg8

Decomposition

SiTc2 SiNi2

Computed at

2021-11-15 22:34:58

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: agm002022697).

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 agm002022697
data_agm002022697
_cell_length_a     6.04289
_cell_length_b     2.81126
_cell_length_c     9.00727
_cell_angle_alpha  90.00000
_cell_angle_beta   96.08051
_cell_angle_gamma  90.00000
_cell_volume       152.15582
_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 0.48580 0.00000 0.49218 1.00000
  Ni2 Ni 0.48580 0.50000 0.99218 1.00000
  Ni3 Ni 0.55454 0.00000 0.76420 1.00000
  Ni4 Ni 0.55454 0.50000 0.26420 1.00000
  Si1 Si 0.20950 0.00000 0.85960 1.00000
  Si2 Si 0.20950 0.50000 0.35960 1.00000
  Si3 Si 0.77240 0.00000 0.12380 1.00000
  Si4 Si 0.77240 0.50000 0.62380 1.00000
  Tc1 Tc 0.18779 0.00000 0.13168 1.00000
  Tc2 Tc 0.18779 0.50000 0.63168 1.00000
  Tc3 Tc 0.88691 0.00000 0.40687 1.00000
  Tc4 Tc 0.88691 0.50000 0.90687 1.00000
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