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CsSn2O

Alexandria ALEX

Alex-ID: agm002870646 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
CsSn2O
Alex-ID
agm002870646
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
281.02
ų
Cell a
6.1126
Å
Cell b
6.1126
Å
Cell c
8.6748
Å
α angle
69.37
°
β angle
69.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSn2O
Cs
2.00 · 25.0%
Sn
4.00 · 50.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6415
eV/atom
Formation energy
-0.4561
eV/atom
Corrected total energy
-31.2890
eV
Raw total energy
-29.8844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
11.0912
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Cs4Sn23 Cs2Sn2O3 CsSn

Computed at

2016-11-07 10:08:31

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: agm002870646).

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 agm002870646
data_agm002870646
_cell_length_a     6.11258
_cell_length_b     6.11258
_cell_length_c     8.67477
_cell_angle_alpha  69.37075
_cell_angle_beta   69.37075
_cell_angle_gamma  90.00000
_cell_volume       281.02321
_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 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.75000 0.25000 0.50000 1.00000
  Sn1 Sn 0.37501 0.12500 0.25000 1.00000
  Sn2 Sn 0.37499 0.62500 0.25000 1.00000
  Sn3 Sn 0.37500 0.62499 0.75000 1.00000
  Sn4 Sn 0.87500 0.62501 0.75000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.25000 0.75000 0.50000 1.00000
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