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Th2NiSn2

Alexandria ALEX

Alex-ID: agm005961479 · Space group: C2/m (#12)

Basic Information

Formula
Th2NiSn2
Alex-ID
agm005961479
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.57
ų
Cell a
4.3606
Å
Cell b
6.1354
Å
Cell c
10.6992
Å
α angle
83.02
°
β angle
78.24
°
γ angle
69.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2NiSn2
Th
4.00 · 40.0%
Ni
2.00 · 20.0%
Sn
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1028
eV/atom
Formation energy
-0.5397
eV/atom
Corrected total energy
-62.6652
eV
Raw total energy
-62.6652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0194
eV
DOS at Fermi level
10.3797
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2078_spg12

Decomposition

ThNiSn Th5Sn4 ThSn2

Computed at

2023-08-04 03:04:32.892551

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: agm005961479).

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 agm005961479
data_agm005961479
_cell_length_a     4.36056
_cell_length_b     6.13545
_cell_length_c     10.69916
_cell_angle_alpha  83.02177
_cell_angle_beta   78.24190
_cell_angle_gamma  69.18466
_cell_volume       261.57050
_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
  Th1 Th 0.68863 0.27851 0.34422 1.00000
  Th2 Th 0.91188 0.28768 0.88857 1.00000
  Th3 Th 0.31137 0.72149 0.65578 1.00000
  Th4 Th 0.08812 0.71232 0.11143 1.00000
  Ni1 Ni 0.54163 0.20975 0.70698 1.00000
  Ni2 Ni 0.45837 0.79025 0.29302 1.00000
  Sn1 Sn 0.06975 0.28159 0.57891 1.00000
  Sn2 Sn 0.63934 0.84738 0.87393 1.00000
  Sn3 Sn 0.93025 0.71841 0.42109 1.00000
  Sn4 Sn 0.36066 0.15262 0.12607 1.00000
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