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Sr2Hf2SiSnO10

Alexandria ALEX

Alex-ID: agm011107772 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Sr2Hf2SiSnO10
Alex-ID
agm011107772
Elements
5
Sites
16
Space group
C2 (#5)
Crystal system
monoclinic
Volume
234.23
ų
Cell a
5.9004
Å
Cell b
5.9004
Å
Cell c
7.6694
Å
α angle
75.68
°
β angle
104.32
°
γ angle
74.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Hf2SiSnO10
Sr
2.00 · 12.5%
Hf
2.00 · 12.5%
Si
1.00 · 6.3%
Sn
1.00 · 6.3%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0585
eV/atom
Formation energy
-3.3635
eV/atom
Corrected total energy
-136.1095
eV
Raw total energy
-129.0866
eV

Electronic Structure

Indirect band gap
2.9712
eV
Direct band gap
2.9996
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2E10_37_spg5

Decomposition

Sr2Sn3O8 HfO2 SrSiO3 SrHfO3

Computed at

2025-03-01 09:20:54

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: agm011107772).

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 agm011107772
data_agm011107772
_cell_length_a     5.90036
_cell_length_b     5.90036
_cell_length_c     7.66937
_cell_angle_alpha  75.68199
_cell_angle_beta   104.31801
_cell_angle_gamma  74.13949
_cell_volume       234.22742
_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 0.82524 0.82524 0.50000 1.00000
  Sr2 Sr 0.17213 0.17213 0.00000 1.00000
  Hf1 Hf 0.49944 0.49140 0.25851 1.00000
  Hf2 Hf 0.49140 0.49944 0.74149 1.00000
  Si1 Si 0.18001 0.18001 0.50000 1.00000
  Sn1 Sn 0.81234 0.81234 0.00000 1.00000
  O1 O 0.36865 0.19960 0.36980 1.00000
  O2 O 0.19960 0.36865 0.63020 1.00000
  O3 O 0.59380 0.81229 0.15527 1.00000
  O4 O 0.81229 0.59380 0.84473 1.00000
  O5 O 0.75422 0.14202 0.82314 1.00000
  O6 O 0.14202 0.75422 0.17686 1.00000
  O7 O 0.25654 0.88867 0.64345 1.00000
  O8 O 0.88867 0.25654 0.35655 1.00000
  O9 O 0.43348 0.43348 0.00000 1.00000
  O10 O 0.57074 0.57074 0.50000 1.00000
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