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ZnSn2H12(OF)6

Alexandria ALEX

Alex-ID: agm005248991 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
ZnSn2H12(OF)6
Alex-ID
agm005248991
Elements
5
Sites
27
Space group
P-1 (#2)
Crystal system
triclinic
Volume
325.85
ų
Cell a
6.6508
Å
Cell b
7.4883
Å
Cell c
7.2379
Å
α angle
69.07
°
β angle
77.82
°
γ angle
93.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnSn2H12(OF)6
Zn
1.00 · 3.7%
Sn
2.00 · 7.4%
H
12.00 · 44.4%
O
6.00 · 22.2%
F
6.00 · 22.2%

Energy & Stability

Energy above hull
0.4013
eV/atom
Formation energy
-1.3916
eV/atom
Corrected total energy
-124.0074
eV
Raw total energy
-119.7936
eV

Electronic Structure

Indirect band gap
3.3581
eV
Direct band gap
3.4691
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6D6E12_12_spg2

Decomposition

ZnSn2H12(OF)6

Computed at

2023-05-11 02:47:37.153981

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: agm005248991).

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 agm005248991
data_agm005248991
_cell_length_a     6.65076
_cell_length_b     7.48834
_cell_length_c     7.23795
_cell_angle_alpha  69.06925
_cell_angle_beta   77.81907
_cell_angle_gamma  93.02235
_cell_volume       325.85003
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.65115 0.62225 0.69348 1.00000
  Sn2 Sn 0.34885 0.37775 0.30652 1.00000
  H1 H 0.76771 0.62995 0.03691 1.00000
  H2 H 0.23229 0.37005 0.96309 1.00000
  H3 H 0.69139 0.06914 0.24487 1.00000
  H4 H 0.30861 0.93086 0.75513 1.00000
  H5 H 0.66561 0.00315 0.81782 1.00000
  H6 H 0.33439 0.99685 0.18218 1.00000
  H7 H 0.87768 0.26724 0.57750 1.00000
  H8 H 0.12232 0.73276 0.42250 1.00000
  H9 H 0.09702 0.88923 0.69416 1.00000
  H10 H 0.90298 0.11077 0.30584 1.00000
  H11 H 0.68990 0.54024 0.97060 1.00000
  H12 H 0.31010 0.45976 0.02940 1.00000
  O1 O 0.82924 0.02582 0.25474 1.00000
  O2 O 0.17076 0.97418 0.74526 1.00000
  O3 O 0.77029 0.27926 0.69254 1.00000
  O4 O 0.22971 0.72074 0.30746 1.00000
  O5 O 0.75066 0.09286 0.85968 1.00000
  O6 O 0.24934 0.90714 0.14032 1.00000
  F1 F 0.96991 0.74874 0.61438 1.00000
  F2 F 0.03009 0.25126 0.38562 1.00000
  F3 F 0.54829 0.87469 0.74576 1.00000
  F4 F 0.45171 0.12531 0.25424 1.00000
  F5 F 0.83138 0.71022 0.11283 1.00000
  F6 F 0.16862 0.28978 0.88717 1.00000
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