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SrPa2SnO8

Alexandria ALEX

Alex-ID: agm004900513 · Space group: Cmmm (#65)

Basic Information

Formula
SrPa2SnO8
Alex-ID
agm004900513
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
185.64
ų
Cell a
5.0890
Å
Cell b
5.0898
Å
Cell c
7.1699
Å
α angle
90.00
°
β angle
90.00
°
γ angle
88.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPa2SnO8
Sr
1.00 · 8.3%
Pa
2.00 · 16.7%
Sn
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0925
eV/atom
Formation energy
-3.4630
eV/atom
Corrected total energy
-105.9109
eV
Raw total energy
-100.2926
eV

Electronic Structure

Indirect band gap
2.5856
eV
Direct band gap
2.6468
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

SrPa2O6 SnO2

Computed at

2023-01-07 12:33:33.113711

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: agm004900513).

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 agm004900513
data_agm004900513
_cell_length_a     5.08904
_cell_length_b     5.08984
_cell_length_c     7.16989
_cell_angle_alpha  90.00146
_cell_angle_beta   90.00142
_cell_angle_gamma  88.33276
_cell_volume       185.63876
_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
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Pa1 Pa 0.50001 0.50001 0.75400 1.00000
  Pa2 Pa 0.49999 0.49999 0.24600 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  O1 O 0.19979 0.79822 0.21293 1.00000
  O2 O 0.69401 0.69576 0.00001 1.00000
  O3 O 0.80025 0.20182 0.21293 1.00000
  O4 O 0.80021 0.20178 0.78707 1.00000
  O5 O 0.30599 0.30424 0.99999 1.00000
  O6 O 0.19975 0.79818 0.78707 1.00000
  O7 O 0.66938 0.67206 0.49999 1.00000
  O8 O 0.33062 0.32794 0.50001 1.00000
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