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Cs3(SnO2)2

Alexandria ALEX

Alex-ID: agm005651339 · Space group: Imma (#74)

Basic Information

Formula
Cs3(SnO2)2
Alex-ID
agm005651339
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
556.51
ų
Cell a
6.3653
Å
Cell b
8.4082
Å
Cell c
11.6586
Å
α angle
111.14
°
β angle
105.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(SnO2)2
Cs
6.00 · 33.3%
Sn
4.00 · 22.2%
O
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1571
eV/atom
Formation energy
-1.6183
eV/atom
Corrected total energy
-89.9444
eV
Raw total energy
-84.3260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
5.6863
Total magnetisation
1.6591
μB

Additional Information

Prototype ID

A2B3C4_1226_spg74

Decomposition

Cs2SnO3 Cs4SnO4 Cs2Sn2O3

Computed at

2023-06-27 21:47:54.600363

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: agm005651339).

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 agm005651339
data_agm005651339
_cell_length_a     6.36530
_cell_length_b     8.40816
_cell_length_c     11.65855
_cell_angle_alpha  111.13706
_cell_angle_beta   105.84215
_cell_angle_gamma  90.00000
_cell_volume       556.50589
_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 0.11222 0.51120 0.22444 1.00000
  Cs2 Cs 0.38778 0.78675 0.77556 1.00000
  Cs3 Cs 0.88778 0.48880 0.77556 1.00000
  Cs4 Cs 0.61222 0.21325 0.22444 1.00000
  Cs5 Cs 0.75000 0.86151 0.50000 1.00000
  Cs6 Cs 0.25000 0.13849 0.50000 1.00000
  Sn1 Sn 0.42822 0.30713 0.85645 1.00000
  Sn2 Sn 0.07178 0.95068 0.14355 1.00000
  Sn3 Sn 0.57178 0.69287 0.14355 1.00000
  Sn4 Sn 0.92822 0.04932 0.85645 1.00000
  O1 O 0.63231 0.57035 0.26462 1.00000
  O2 O 0.86769 0.80573 0.73538 1.00000
  O3 O 0.36769 0.42965 0.73538 1.00000
  O4 O 0.13231 0.19427 0.26462 1.00000
  O5 O 0.13842 0.13842 0.77684 1.00000
  O6 O 0.36158 0.86158 0.22316 1.00000
  O7 O 0.86158 0.86158 0.22316 1.00000
  O8 O 0.63842 0.13842 0.77684 1.00000
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