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Sn2GeH3

Alexandria ALEX

Alex-ID: agm007376486 · Space group: Immm (#71)

Basic Information

Formula
Sn2GeH3
Alex-ID
agm007376486
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
192.84
ų
Cell a
8.1424
Å
Cell b
8.1424
Å
Cell c
8.1424
Å
α angle
156.21
°
β angle
116.75
°
γ angle
68.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn2GeH3
Sn
4.00 · 33.3%
Ge
2.00 · 16.7%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.4275
eV/atom
Formation energy
0.3930
eV/atom
Corrected total energy
-39.9682
eV
Raw total energy
-39.9682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
2.9274
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6_spg12

Decomposition

GeH8 Sn Ge

Computed at

2024-10-22 07:53:09.041590

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: agm007376486).

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 agm007376486
data_agm007376486
_cell_length_a     8.14236
_cell_length_b     8.14236
_cell_length_c     8.14236
_cell_angle_alpha  156.20662
_cell_angle_beta   116.74875
_cell_angle_gamma  68.58717
_cell_volume       192.83644
_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 0.75511 0.00000 0.75511 1.00000
  Sn2 Sn 0.24489 0.00000 0.24489 1.00000
  Sn3 Sn 0.29278 0.29278 0.00000 1.00000
  Sn4 Sn 0.70722 0.70722 0.00000 1.00000
  Ge1 Ge 0.89661 0.39661 0.50000 1.00000
  Ge2 Ge 0.10339 0.60339 0.50000 1.00000
  H1 H 0.47550 0.83798 0.63752 1.00000
  H2 H 0.62309 0.50000 0.12309 1.00000
  H3 H 0.79954 0.16202 0.63752 1.00000
  H4 H 0.20046 0.83798 0.36248 1.00000
  H5 H 0.37691 0.50000 0.87691 1.00000
  H6 H 0.52450 0.16202 0.36248 1.00000
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