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SnHC2O3

Alexandria ALEX

Alex-ID: agm005234041 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
SnHC2O3
Alex-ID
agm005234041
Elements
4
Sites
28
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
397.40
ų
Cell a
8.0378
Å
Cell b
8.0378
Å
Cell c
8.7577
Å
α angle
59.93
°
β angle
59.93
°
γ angle
59.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnHC2O3
Sn
4.00 · 14.3%
H
4.00 · 14.3%
C
8.00 · 28.6%
O
12.00 · 42.9%

Energy & Stability

Energy above hull
0.2248
eV/atom
Formation energy
-1.1657
eV/atom
Corrected total energy
-194.8992
eV
Raw total energy
-186.4718
eV

Electronic Structure

Indirect band gap
2.3153
eV
Direct band gap
2.3783
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D3_98_spg12

Decomposition

SnO2 H2O C CO2

Computed at

2023-05-11 09:35:52.611644

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: agm005234041).

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 agm005234041
data_agm005234041
_cell_length_a     8.03782
_cell_length_b     8.03782
_cell_length_c     8.75767
_cell_angle_alpha  59.93418
_cell_angle_beta   59.93418
_cell_angle_gamma  59.25719
_cell_volume       397.39708
_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 0.20751 0.20751 0.17449 1.00000
  Sn2 Sn 0.79249 0.79249 0.82551 1.00000
  Sn3 Sn 0.71077 0.28923 0.00000 1.00000
  Sn4 Sn 0.28923 0.71077 0.00000 1.00000
  H1 H 0.22054 0.01205 0.55488 1.00000
  H2 H 0.01205 0.22054 0.55488 1.00000
  H3 H 0.77946 0.98795 0.44512 1.00000
  H4 H 0.98795 0.77946 0.44512 1.00000
  C1 C 0.59386 0.77882 0.32939 1.00000
  C2 C 0.77882 0.59386 0.32939 1.00000
  C3 C 0.40614 0.22118 0.67061 1.00000
  C4 C 0.22118 0.40614 0.67061 1.00000
  C5 C 0.52061 0.70554 0.53523 1.00000
  C6 C 0.70554 0.52061 0.53523 1.00000
  C7 C 0.47939 0.29446 0.46477 1.00000
  C8 C 0.29446 0.47939 0.46477 1.00000
  O1 O 0.53180 0.93573 0.20146 1.00000
  O2 O 0.93573 0.53180 0.20146 1.00000
  O3 O 0.46820 0.06427 0.79854 1.00000
  O4 O 0.06427 0.46820 0.79854 1.00000
  O5 O 0.36220 0.77831 0.65742 1.00000
  O6 O 0.77831 0.36220 0.65742 1.00000
  O7 O 0.63780 0.22169 0.34258 1.00000
  O8 O 0.22169 0.63780 0.34258 1.00000
  O9 O 0.15421 0.15421 0.47707 1.00000
  O10 O 0.84579 0.84579 0.52293 1.00000
  O11 O 0.38740 0.38740 0.05912 1.00000
  O12 O 0.61260 0.61260 0.94088 1.00000
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