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ThNi2SnH8

Alexandria ALEX

Alex-ID: agm007451289 · Space group: C2/m (#12)

Basic Information

Formula
ThNi2SnH8
Alex-ID
agm007451289
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
105.33
ų
Cell a
4.5601
Å
Cell b
4.5601
Å
Cell c
6.1096
Å
α angle
71.80
°
β angle
71.80
°
γ angle
63.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThNi2SnH8
Th
1.00 · 8.3%
Ni
2.00 · 16.7%
Sn
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2010
eV/atom
Formation energy
-0.1464
eV/atom
Corrected total energy
-50.6681
eV
Raw total energy
-50.6681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1088
eV
DOS at Fermi level
3.9084
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

Th(NiH3)2 SnH2

Computed at

2024-10-22 09:51:30.072163

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: agm007451289).

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 agm007451289
data_agm007451289
_cell_length_a     4.56012
_cell_length_b     4.56012
_cell_length_c     6.10965
_cell_angle_alpha  71.79541
_cell_angle_beta   71.79541
_cell_angle_gamma  62.99761
_cell_volume       105.32654
_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 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.74944 0.74944 0.83211 1.00000
  Ni2 Ni 0.25056 0.25056 0.16789 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.05874 0.05874 0.36942 1.00000
  H2 H 0.39353 0.39353 0.90692 1.00000
  H3 H 0.94126 0.94126 0.63058 1.00000
  H4 H 0.60647 0.60647 0.09308 1.00000
  H5 H 0.45003 0.93850 0.68053 1.00000
  H6 H 0.54997 0.06150 0.31947 1.00000
  H7 H 0.93850 0.45003 0.68053 1.00000
  H8 H 0.06150 0.54997 0.31947 1.00000
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