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SnAsH2

Alexandria ALEX

Alex-ID: agm005803812 · Space group: C2/m (#12)

Basic Information

Formula
SnAsH2
Alex-ID
agm005803812
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
156.88
ų
Cell a
6.5172
Å
Cell b
4.4300
Å
Cell c
8.0177
Å
α angle
74.08
°
β angle
89.45
°
γ angle
132.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnAsH2
Sn
2.00 · 25.0%
As
2.00 · 25.0%
H
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2013
eV/atom
Formation energy
0.1203
eV/atom
Corrected total energy
-29.3010
eV
Raw total energy
-29.3010
eV

Electronic Structure

Indirect band gap
0.3908
eV
Direct band gap
0.4739
eV
DOS at Fermi level
-0.0043
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8937_spg12

Decomposition

AsH AsH9 Sn4As3

Computed at

2023-07-10 17:55:34.773966

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: agm005803812).

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 agm005803812
data_agm005803812
_cell_length_a     6.51721
_cell_length_b     4.42996
_cell_length_c     8.01766
_cell_angle_alpha  74.07862
_cell_angle_beta   89.44665
_cell_angle_gamma  132.80544
_cell_volume       156.87978
_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
  Sn1 Sn 0.55040 0.15077 0.29730 1.00000
  Sn2 Sn 0.44960 0.84923 0.70270 1.00000
  As1 As 0.91583 0.03680 0.25633 1.00000
  As2 As 0.08417 0.96320 0.74367 1.00000
  H1 H 0.83815 0.76333 0.64861 1.00000
  H2 H 0.12695 0.34471 0.06310 1.00000
  H3 H 0.16185 0.23667 0.35139 1.00000
  H4 H 0.87305 0.65529 0.93690 1.00000
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