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Cs2Pa(SnO3)2

Alexandria ALEX

Alex-ID: agm004570321 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Pa(SnO3)2
Alex-ID
agm004570321
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.54
ų
Cell a
6.3359
Å
Cell b
6.3629
Å
Cell c
7.6776
Å
α angle
105.98
°
β angle
90.00
°
γ angle
119.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Pa(SnO3)2
Cs
2.00 · 18.2%
Pa
1.00 · 9.1%
Sn
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0914
eV/atom
Formation energy
-2.4801
eV/atom
Corrected total energy
-76.2470
eV
Raw total energy
-72.0333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2677
eV
DOS at Fermi level
3.5596
Total magnetisation
0.6865
μB

Additional Information

Prototype ID

AB2C2D6_485_spg12

Decomposition

CsPaO3 Sn3O4 Cs2Sn2O3 SnO2

Computed at

2022-06-27 09:47:40.677418

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: agm004570321).

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 agm004570321
data_agm004570321
_cell_length_a     6.33587
_cell_length_b     6.36286
_cell_length_c     7.67757
_cell_angle_alpha  105.97899
_cell_angle_beta   90.00000
_cell_angle_gamma  119.85975
_cell_volume       254.54433
_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 0.78116 0.56233 0.26986 1.00000
  Cs2 Cs 0.21884 0.43767 0.73014 1.00000
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  Sn1 Sn 0.89810 0.79619 0.79144 1.00000
  Sn2 Sn 0.10190 0.20381 0.20856 1.00000
  O1 O 0.70204 0.40408 0.66602 1.00000
  O2 O 0.29594 0.09352 0.33538 1.00000
  O3 O 0.20242 0.90648 0.66462 1.00000
  O4 O 0.70406 0.90648 0.66462 1.00000
  O5 O 0.79758 0.09352 0.33538 1.00000
  O6 O 0.29796 0.59592 0.33398 1.00000
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