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Pa2SnH3

Alexandria ALEX

Alex-ID: agm005670050 · Space group: C2/m (#12)

Basic Information

Formula
Pa2SnH3
Alex-ID
agm005670050
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.53
ų
Cell a
4.0339
Å
Cell b
7.9930
Å
Cell c
8.0158
Å
α angle
47.27
°
β angle
75.43
°
γ angle
75.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2SnH3
Pa
4.00 · 33.3%
Sn
2.00 · 16.7%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0640
eV/atom
Formation energy
-0.3316
eV/atom
Corrected total energy
-69.4179
eV
Raw total energy
-69.4178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
15.2748
Total magnetisation
3.3112
μB

Additional Information

Prototype ID

AB2C3_897_spg12

Decomposition

Pa3Sn PaSn3 PaH3

Computed at

2023-07-10 01:07:13.688619

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: agm005670050).

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 agm005670050
data_agm005670050
_cell_length_a     4.03392
_cell_length_b     7.99301
_cell_length_c     8.01583
_cell_angle_alpha  47.27075
_cell_angle_beta   75.42652
_cell_angle_gamma  75.38495
_cell_volume       182.53112
_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
  Pa1 Pa 0.48360 0.26850 0.76433 1.00000
  Pa2 Pa 0.51640 0.73150 0.23567 1.00000
  Pa3 Pa 0.80219 0.66075 0.73487 1.00000
  Pa4 Pa 0.19781 0.33925 0.26513 1.00000
  Sn1 Sn 0.86520 0.07838 0.19121 1.00000
  Sn2 Sn 0.13480 0.92162 0.80879 1.00000
  H1 H 0.31582 0.46219 0.90616 1.00000
  H2 H 0.94654 0.41000 0.69689 1.00000
  H3 H 0.61547 0.34281 0.42624 1.00000
  H4 H 0.38453 0.65719 0.57376 1.00000
  H5 H 0.05346 0.59000 0.30311 1.00000
  H6 H 0.68418 0.53781 0.09384 1.00000
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