ZnSn2H12(OF)6

Alexandria ALEX

Alex-ID: agm005278494 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

ZnSn2H12(OF)6

Alex-ID

agm005278494

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

315.23

Å³

Cell a

6.8378

Cell b

7.1339

Cell c

7.0864

α angle

75.44

β angle

71.88

γ angle

78.53

Composition

Element Composition (atomic fraction)

Composition Info

Formula

ZnSn2H12(OF)6

1.00 · 3.7%

2.00 · 7.4%

12.00 · 44.4%

6.00 · 22.2%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.7929

eV/atom

Corrected total energy

-134.8418

Raw total energy

-130.6281

Electronic Structure

Indirect band gap

4.6664

Direct band gap

4.7085

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C6D6E12_3_spg2

Decomposition

ZnSn2H12(OF)6

Computed at

2023-05-11 00:04:42.208450

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: agm005278494).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005278494
data_agm005278494
_cell_length_a     6.83782
_cell_length_b     7.13388
_cell_length_c     7.08637
_cell_angle_alpha  75.43840
_cell_angle_beta   71.88181
_cell_angle_gamma  78.52756
_cell_volume       315.23199
_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 0.33818 0.35707 0.31956 1.00000
  Sn2 Sn 0.66182 0.64293 0.68044 1.00000
  H1 H 0.26540 0.26494 0.90376 1.00000
  H2 H 0.73460 0.73506 0.09624 1.00000
  H3 H 0.08419 0.36019 0.79923 1.00000
  H4 H 0.91581 0.63981 0.20077 1.00000
  H5 H 0.89971 0.25749 0.25056 1.00000
  H6 H 0.10029 0.74251 0.74944 1.00000
  H7 H 0.78271 0.07246 0.36484 1.00000
  H8 H 0.21729 0.92754 0.63516 1.00000
  H9 H 0.24274 0.94214 0.25382 1.00000
  H10 H 0.75726 0.05786 0.74618 1.00000
  H11 H 0.35125 0.81290 0.08527 1.00000
  H12 H 0.64875 0.18710 0.91473 1.00000
  O1 O 0.17298 0.23551 0.83412 1.00000
  O2 O 0.82702 0.76449 0.16588 1.00000
  O3 O 0.82065 0.16415 0.23146 1.00000
  O4 O 0.17935 0.83585 0.76854 1.00000
  O5 O 0.21472 0.86682 0.16661 1.00000
  O6 O 0.78528 0.13318 0.83339 1.00000
  F1 F 0.28674 0.06156 0.40478 1.00000
  F2 F 0.71326 0.93844 0.59522 1.00000
  F3 F 0.03332 0.41977 0.28293 1.00000
  F4 F 0.96668 0.58023 0.71707 1.00000
  F5 F 0.42663 0.31003 0.01785 1.00000
  F6 F 0.57337 0.68997 0.98215 1.00000

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