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Th5(SnH)2

Alexandria ALEX

Alex-ID: agm007227923 · Space group: Cc (#9)

Basic Information

Formula
Th5(SnH)2
Alex-ID
agm007227923
Elements
3
Sites
18
Space group
Cc (#9)
Crystal system
monoclinic
Volume
444.11
ų
Cell a
8.9492
Å
Cell b
8.9492
Å
Cell c
8.2378
Å
α angle
86.55
°
β angle
86.55
°
γ angle
42.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th5(SnH)2
Th
10.00 · 55.6%
Sn
4.00 · 22.2%
H
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1431
eV/atom
Formation energy
-0.3440
eV/atom
Corrected total energy
-109.3868
eV
Raw total energy
-109.3868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
16.3292
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_242_spg1

Decomposition

Th3Sn2 Th ThH2

Computed at

2024-03-15 17:02:18.878503

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: agm007227923).

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 agm007227923
data_agm007227923
_cell_length_a     8.94917
_cell_length_b     8.94917
_cell_length_c     8.23782
_cell_angle_alpha  86.54511
_cell_angle_beta   86.54511
_cell_angle_gamma  42.42041
_cell_volume       444.11158
_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 0.31794 0.05528 0.67189 1.00000
  Th2 Th 0.91054 0.59717 0.83159 1.00000
  Th3 Th 0.05528 0.31794 0.17189 1.00000
  Th4 Th 0.59717 0.91054 0.33159 1.00000
  Th5 Th 0.81503 0.01052 0.63293 1.00000
  Th6 Th 0.46061 0.74768 0.02793 1.00000
  Th7 Th 0.01052 0.81503 0.13293 1.00000
  Th8 Th 0.74768 0.46061 0.52793 1.00000
  Th9 Th 0.53992 0.35688 0.22220 1.00000
  Th10 Th 0.35688 0.53992 0.72220 1.00000
  Sn1 Sn 0.48884 0.13238 0.95628 1.00000
  Sn2 Sn 0.13238 0.48884 0.45628 1.00000
  Sn3 Sn 0.89257 0.21753 0.89648 1.00000
  Sn4 Sn 0.21753 0.89257 0.39648 1.00000
  H1 H 0.77062 0.01097 0.35630 1.00000
  H2 H 0.47647 0.70250 0.74078 1.00000
  H3 H 0.01097 0.77062 0.85630 1.00000
  H4 H 0.70250 0.47647 0.24078 1.00000
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