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ThSnH

Alexandria ALEX

Alex-ID: agm007366228 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
ThSnH
Alex-ID
agm007366228
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
119.47
ų
Cell a
6.4662
Å
Cell b
6.4662
Å
Cell c
4.5910
Å
α angle
90.01
°
β angle
89.99
°
γ angle
141.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThSnH
Th
2.00 · 33.3%
Sn
2.00 · 33.3%
H
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0309
eV/atom
Formation energy
-0.5443
eV/atom
Corrected total energy
-32.5958
eV
Raw total energy
-32.5958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
3.6253
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1740_spg12

Decomposition

ThSn2 ThH3 Th5Sn4

Computed at

2025-04-16 19:53:40

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: agm007366228).

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 agm007366228
data_agm007366228
_cell_length_a     6.46616
_cell_length_b     6.46616
_cell_length_c     4.59098
_cell_angle_alpha  90.00740
_cell_angle_beta   89.99260
_cell_angle_gamma  141.50758
_cell_volume       119.47472
_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 0.65491 0.34509 0.75006 1.00000
  Th2 Th 0.34509 0.65491 0.24994 1.00000
  Sn1 Sn 0.92528 0.07472 0.74991 1.00000
  Sn2 Sn 0.07472 0.92528 0.25009 1.00000
  H1 H 0.25104 0.74896 0.75102 1.00000
  H2 H 0.74896 0.25104 0.24898 1.00000
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