Navigation

HEAS Data Platform · Materials Science Database

Sn2Ge2H7

Alexandria ALEX

Alex-ID: agm006338329 · Space group: C2/m (#12)

Basic Information

Formula
Sn2Ge2H7
Alex-ID
agm006338329
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.87
ų
Cell a
4.6203
Å
Cell b
4.6203
Å
Cell c
7.5339
Å
α angle
85.86
°
β angle
85.86
°
γ angle
87.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn2Ge2H7
Sn
2.00 · 18.2%
Ge
2.00 · 18.2%
H
7.00 · 63.6%

Energy & Stability

Energy above hull
0.3114
eV/atom
Formation energy
0.2675
eV/atom
Corrected total energy
-36.9755
eV
Raw total energy
-36.9755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9688
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_762_spg12

Decomposition

GeH8 Sn Ge

Computed at

2024-10-22 02:02:03.813314

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: agm006338329).

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 agm006338329
data_agm006338329
_cell_length_a     4.62030
_cell_length_b     4.62030
_cell_length_c     7.53392
_cell_angle_alpha  85.85618
_cell_angle_beta   85.85618
_cell_angle_gamma  87.51311
_cell_volume       159.87032
_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 0.25529 0.74471 0.50000 1.00000
  Sn2 Sn 0.74471 0.25529 0.50000 1.00000
  Ge1 Ge 0.75226 0.75226 0.10635 1.00000
  Ge2 Ge 0.24774 0.24774 0.89365 1.00000
  H1 H 0.55108 0.16209 0.78823 1.00000
  H2 H 0.83791 0.44892 0.21177 1.00000
  H3 H 0.44892 0.83791 0.21177 1.00000
  H4 H 0.16209 0.55108 0.78823 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  H6 H 0.34542 0.34542 0.07435 1.00000
  H7 H 0.65458 0.65458 0.92565 1.00000
Get direct link