Navigation

HEAS Data Platform · Materials Science Database

Cs2Sn(HO2)6

Alexandria ALEX

Alex-ID: agm005271853 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Cs2Sn(HO2)6
Alex-ID
agm005271853
Elements
4
Sites
21
Space group
P-3 (#147)
Crystal system
trigonal
Volume
274.18
ų
Cell a
7.8738
Å
Cell b
7.8738
Å
Cell c
5.1066
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Sn(HO2)6
Cs
2.00 · 9.5%
Sn
1.00 · 4.8%
H
6.00 · 28.6%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.1923
eV/atom
Formation energy
-1.1896
eV/atom
Corrected total energy
-109.6347
eV
Raw total energy
-101.2072
eV

Electronic Structure

Indirect band gap
2.5369
eV
Direct band gap
2.5447
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6D12_40_spg147

Decomposition

CsO3 CsH7O4 CsO12 SnO2

Computed at

2023-05-08 15:18:49.776469

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: agm005271853).

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 agm005271853
data_agm005271853
_cell_length_a     7.87377
_cell_length_b     7.87377
_cell_length_c     5.10660
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       274.17510
_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
  Cs1 Cs 0.33333 0.66667 0.41617 1.00000
  Cs2 Cs 0.66667 0.33333 0.58383 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  H1 H 0.27175 0.28425 0.00217 1.00000
  H2 H 0.01250 0.72825 0.00217 1.00000
  H3 H 0.71575 0.98750 0.00217 1.00000
  H4 H 0.72825 0.71575 0.99783 1.00000
  H5 H 0.98750 0.27175 0.99783 1.00000
  H6 H 0.28425 0.01250 0.99783 1.00000
  O1 O 0.08618 0.25824 0.72905 1.00000
  O2 O 0.17206 0.91382 0.72905 1.00000
  O3 O 0.74176 0.82794 0.72905 1.00000
  O4 O 0.91382 0.74176 0.27095 1.00000
  O5 O 0.82794 0.08618 0.27095 1.00000
  O6 O 0.25824 0.17206 0.27095 1.00000
  O7 O 0.29030 0.34776 0.82276 1.00000
  O8 O 0.05746 0.70970 0.82276 1.00000
  O9 O 0.65224 0.94254 0.82276 1.00000
  O10 O 0.70970 0.65224 0.17724 1.00000
  O11 O 0.94254 0.29030 0.17724 1.00000
  O12 O 0.34776 0.05746 0.17724 1.00000
Get direct link