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SnH6C

Alexandria ALEX

Alex-ID: agm076149591 · Space group: P1 (#1)

Basic Information

Formula
SnH6C
Alex-ID
agm076149591
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
127.84
ų
Cell a
3.6251
Å
Cell b
6.1943
Å
Cell c
6.0731
Å
α angle
93.00
°
β angle
90.29
°
γ angle
69.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnH6C
Sn
1.00 · 12.5%
H
6.00 · 75.0%
C
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2532
eV/atom
Formation energy
0.0045
eV/atom
Corrected total energy
-32.6295
eV
Raw total energy
-32.6295
eV

Electronic Structure

Indirect band gap
3.7657
eV
Direct band gap
3.7775
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_743_spg2

Decomposition

H4C SnH2

Computed at

2025-06-26 19:32:44

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: agm076149591).

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 agm076149591
data_agm076149591
_cell_length_a     3.62508
_cell_length_b     6.19433
_cell_length_c     6.07315
_cell_angle_alpha  93.00315
_cell_angle_beta   90.28538
_cell_angle_gamma  69.85479
_cell_volume       127.84108
_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 0.13318 0.92041 0.85805 1.00000
  H1 H 0.46741 0.20026 0.66988 1.00000
  H2 H 0.43494 0.25957 0.96004 1.00000
  H3 H 0.93893 0.31500 0.32613 1.00000
  H4 H 0.20718 0.79863 0.11244 1.00000
  H5 H 0.26104 0.70008 0.65492 1.00000
  H6 H 0.79230 0.43517 0.33864 1.00000
  C1 C 0.51501 0.12088 0.82990 1.00000
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