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Th2SiNi2

Alexandria ALEX

Alex-ID: agm002317455 · Space group: C2/c (#15)

Basic Information

Formula
Th2SiNi2
Alex-ID
agm002317455
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
193.59
ų
Cell a
5.5303
Å
Cell b
5.5303
Å
Cell c
7.5292
Å
α angle
78.82
°
β angle
78.82
°
γ angle
59.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2SiNi2
Ni
4.00 · 40.0%
Si
2.00 · 20.0%
Th
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1086
eV/atom
Formation energy
-0.5590
eV/atom
Corrected total energy
-69.2610
eV
Raw total energy
-69.2610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
12.9470
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_18_spg15

Decomposition

ThSiNi ThNi

Computed at

2018-10-20 13:22:28

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: agm002317455).

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 agm002317455
data_agm002317455
_cell_length_a     5.53030
_cell_length_b     5.53030
_cell_length_c     7.52918
_cell_angle_alpha  78.82041
_cell_angle_beta   78.81983
_cell_angle_gamma  59.59793
_cell_volume       193.58954
_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 0.75209 0.50342 0.99961 1.00000
  Ni2 Ni 0.49658 0.24790 0.50039 1.00000
  Ni3 Ni 0.24791 0.49658 0.00039 1.00000
  Ni4 Ni 0.50342 0.75209 0.49961 1.00000
  Si1 Si 0.64017 0.35983 0.75000 1.00000
  Si2 Si 0.35983 0.64017 0.25000 1.00000
  Th1 Th 0.72549 0.97824 0.15215 1.00000
  Th2 Th 0.02175 0.27452 0.34784 1.00000
  Th3 Th 0.27451 0.02176 0.84785 1.00000
  Th4 Th 0.97825 0.72548 0.65216 1.00000
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