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Sr2Sn(Se2O7)4

Alexandria ALEX

Alex-ID: agm008929481 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Sr2Sn(Se2O7)4
Alex-ID
agm008929481
Elements
4
Sites
78
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,356.85
ų
Cell a
7.4060
Å
Cell b
13.8829
Å
Cell c
14.3555
Å
α angle
90.00
°
β angle
113.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Sn(Se2O7)4
Sr
4.00 · 5.1%
Sn
2.00 · 2.6%
Se
16.00 · 20.5%
O
56.00 · 71.8%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-1.4091
eV/atom
Corrected total energy
-458.1821
eV
Raw total energy
-418.8539
eV

Electronic Structure

Indirect band gap
2.2349
eV
Direct band gap
2.2349
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8D28_0_spg14

Decomposition

Sn(SeO3)2 SrO12 SrSeO4 SeO2

Computed at

2025-01-30 23:26:42.552620

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: agm008929481).

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 agm008929481
data_agm008929481
_cell_length_a     7.40596
_cell_length_b     13.88286
_cell_length_c     14.35552
_cell_angle_alpha  90.00000
_cell_angle_beta   113.17771
_cell_angle_gamma  90.00000
_cell_volume       1356.84808
_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 0.15048 0.13270 0.34738 1.00000
  Sr2 Sr 0.15048 0.36730 0.84738 1.00000
  Sr3 Sr 0.84952 0.86730 0.65262 1.00000
  Sr4 Sr 0.84952 0.63270 0.15262 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Sn2 Sn 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.20332 0.34456 0.56367 1.00000
  Se2 Se 0.20332 0.15544 0.06367 1.00000
  Se3 Se 0.79668 0.65544 0.43633 1.00000
  Se4 Se 0.79668 0.84456 0.93633 1.00000
  Se5 Se 0.69049 0.02950 0.39721 1.00000
  Se6 Se 0.69049 0.47050 0.89721 1.00000
  Se7 Se 0.30951 0.97050 0.60279 1.00000
  Se8 Se 0.30951 0.52950 0.10279 1.00000
  Se9 Se 0.62344 0.26862 0.58726 1.00000
  Se10 Se 0.62344 0.23138 0.08726 1.00000
  Se11 Se 0.37656 0.73138 0.41274 1.00000
  Se12 Se 0.37656 0.76862 0.91274 1.00000
  Se13 Se 0.21440 0.41407 0.26879 1.00000
  Se14 Se 0.21440 0.08593 0.76879 1.00000
  Se15 Se 0.78560 0.58593 0.73121 1.00000
  Se16 Se 0.78560 0.91407 0.23121 1.00000
  O1 O 0.11684 0.37886 0.64588 1.00000
  O2 O 0.11684 0.12114 0.14588 1.00000
  O3 O 0.88316 0.62114 0.35412 1.00000
  O4 O 0.88316 0.87886 0.85412 1.00000
  O5 O 0.26844 0.41089 0.15932 1.00000
  O6 O 0.26844 0.08911 0.65932 1.00000
  O7 O 0.73156 0.58911 0.84068 1.00000
  O8 O 0.73156 0.91089 0.34068 1.00000
  O9 O 0.00618 0.46830 0.24633 1.00000
  O10 O 0.00618 0.03170 0.74633 1.00000
  O11 O 0.99382 0.53170 0.75367 1.00000
  O12 O 0.99382 0.96830 0.25367 1.00000
  O13 O 0.23758 0.44060 0.49716 1.00000
  O14 O 0.23758 0.05940 0.99716 1.00000
  O15 O 0.76242 0.55940 0.50284 1.00000
  O16 O 0.76242 0.94060 0.00284 1.00000
  O17 O 0.81544 0.10939 0.36276 1.00000
  O18 O 0.81544 0.39061 0.86276 1.00000
  O19 O 0.18456 0.89061 0.63724 1.00000
  O20 O 0.18456 0.60939 0.13724 1.00000
  O21 O 0.45298 0.30803 0.64440 1.00000
  O22 O 0.45298 0.19197 0.14440 1.00000
  O23 O 0.54702 0.69197 0.35560 1.00000
  O24 O 0.54702 0.80803 0.85560 1.00000
  O25 O 0.40889 0.48331 0.34546 1.00000
  O26 O 0.40889 0.01669 0.84546 1.00000
  O27 O 0.59111 0.51669 0.65454 1.00000
  O28 O 0.59111 0.98331 0.15454 1.00000
  O29 O 0.09261 0.25809 0.48520 1.00000
  O30 O 0.09261 0.24191 0.98520 1.00000
  O31 O 0.90739 0.74191 0.51480 1.00000
  O32 O 0.90739 0.75809 0.01480 1.00000
  O33 O 0.64104 0.36666 0.51908 1.00000
  O34 O 0.64104 0.13334 0.01908 1.00000
  O35 O 0.35896 0.63334 0.48092 1.00000
  O36 O 0.35896 0.86666 0.98092 1.00000
  O37 O 0.82403 0.25034 0.68613 1.00000
  O38 O 0.82403 0.24966 0.18613 1.00000
  O39 O 0.17597 0.74966 0.31387 1.00000
  O40 O 0.17597 0.75034 0.81387 1.00000
  O41 O 0.51947 0.18040 0.50972 1.00000
  O42 O 0.51947 0.31960 0.00972 1.00000
  O43 O 0.48053 0.81960 0.49028 1.00000
  O44 O 0.48053 0.68040 0.99028 1.00000
  O45 O 0.45225 0.04291 0.34279 1.00000
  O46 O 0.45225 0.45709 0.84279 1.00000
  O47 O 0.54775 0.95709 0.65721 1.00000
  O48 O 0.54775 0.54291 0.15721 1.00000
  O49 O 0.78317 0.99763 0.51643 1.00000
  O50 O 0.78317 0.50237 0.01643 1.00000
  O51 O 0.21683 0.00237 0.48357 1.00000
  O52 O 0.21683 0.49763 0.98357 1.00000
  O53 O 0.24100 0.30272 0.30780 1.00000
  O54 O 0.24100 0.19728 0.80780 1.00000
  O55 O 0.75900 0.69728 0.69220 1.00000
  O56 O 0.75900 0.80272 0.19220 1.00000
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