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Th4Sn3H4

Alexandria ALEX

Alex-ID: agm003378071 · Space group: Immm (#71)

Basic Information

Formula
Th4Sn3H4
Alex-ID
agm003378071
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
227.96
ų
Cell a
4.5153
Å
Cell b
7.1184
Å
Cell c
8.2501
Å
α angle
115.56
°
β angle
105.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4Sn3H4
Th
4.00 · 36.4%
Sn
3.00 · 27.3%
H
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1550
eV/atom
Formation energy
-0.4290
eV/atom
Corrected total energy
-59.3765
eV
Raw total energy
-59.3765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0770
eV
DOS at Fermi level
2.8626
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

ThSn2 ThH3 Th5Sn4

Computed at

2022-02-09 03:09:35.858856

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: agm003378071).

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 agm003378071
data_agm003378071
_cell_length_a     4.51533
_cell_length_b     7.11845
_cell_length_c     8.25009
_cell_angle_alpha  115.55747
_cell_angle_beta   105.88178
_cell_angle_gamma  90.00000
_cell_volume       227.95746
_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 0.22110 0.72110 0.44220 1.00000
  Th2 Th 0.77890 0.27890 0.55780 1.00000
  Th3 Th 0.50000 0.77539 0.00000 1.00000
  Th4 Th 0.50000 0.22461 1.00000 1.00000
  Sn1 Sn 0.12333 0.12333 0.24667 1.00000
  Sn2 Sn 0.87667 0.87667 0.75333 1.00000
  Sn3 Sn 0.00000 0.50000 0.00000 1.00000
  H1 H 0.31994 0.12730 0.63989 1.00000
  H2 H 0.68006 0.48741 0.36011 1.00000
  H3 H 0.68006 0.87270 0.36011 1.00000
  H4 H 0.31994 0.51259 0.63989 1.00000
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