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Th3(SnH)2

Alexandria ALEX

Alex-ID: agm006245348 · Space group: P2_1/c (#14)

Basic Information

Formula
Th3(SnH)2
Alex-ID
agm006245348
Elements
3
Sites
14
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
317.25
ų
Cell a
6.1589
Å
Cell b
6.5016
Å
Cell c
8.5555
Å
α angle
67.83
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3(SnH)2
Th
6.00 · 42.9%
Sn
4.00 · 28.6%
H
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0972
eV/atom
Formation energy
-0.4923
eV/atom
Corrected total energy
-80.3970
eV
Raw total energy
-80.3970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
8.8154
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_3139_spg14

Decomposition

ThSn2 ThH3 Th5Sn4

Computed at

2024-02-20 23:08:06

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: agm006245348).

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 agm006245348
data_agm006245348
_cell_length_a     6.15886
_cell_length_b     6.50161
_cell_length_c     8.55549
_cell_angle_alpha  67.82674
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       317.24828
_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 0.38713 0.84916 0.21947 1.00000
  Th2 Th 0.88713 0.15084 0.28053 1.00000
  Th3 Th 0.61287 0.15084 0.78053 1.00000
  Th4 Th 0.11287 0.84916 0.71947 1.00000
  Th5 Th 0.00000 0.50000 0.50000 1.00000
  Th6 Th 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.90061 0.74003 0.10235 1.00000
  Sn2 Sn 0.40061 0.25997 0.39765 1.00000
  Sn3 Sn 0.09939 0.25997 0.89765 1.00000
  Sn4 Sn 0.59939 0.74003 0.60235 1.00000
  H1 H 0.12149 0.85812 0.43380 1.00000
  H2 H 0.62149 0.14188 0.06620 1.00000
  H3 H 0.87851 0.14188 0.56620 1.00000
  H4 H 0.37851 0.85812 0.93380 1.00000
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