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Sr3HfIn3(SiO7)2

Alexandria ALEX

Alex-ID: agm010813495 · Space group: P321 (#150)

Alexandria Database API

Basic Information

Formula
Sr3HfIn3(SiO7)2
Alex-ID
agm010813495
Elements
5
Sites
23
Space group
P321 (#150)
Crystal system
trigonal
Volume
347.39
ų
Cell a
8.6121
Å
Cell b
8.6121
Å
Cell c
5.4084
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3HfIn3(SiO7)2
Sr
3.00 · 13.0%
Hf
1.00 · 4.3%
In
3.00 · 13.0%
Si
2.00 · 8.7%
O
14.00 · 60.9%

Energy & Stability

Energy above hull
0.0912
eV/atom
Formation energy
-2.8967
eV/atom
Corrected total energy
-170.2167
eV
Raw total energy
-160.3847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.0016
Total magnetisation
1.0681
μB

Additional Information

Prototype ID

AB2C3D3E14_0_spg150

Decomposition

SrO10 SrSiO3 In2O3 HfO2 SrHfO3

Computed at

2024-04-09 12:58:07

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: agm010813495).

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 agm010813495
data_agm010813495
_cell_length_a     8.61210
_cell_length_b     8.61210
_cell_length_c     5.40840
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       347.39013
_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 0.57311 0.57311 0.00000 1.00000
  Sr2 Sr 0.00000 0.42689 0.00000 1.00000
  Sr3 Sr 0.42689 0.00000 0.00000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  In1 In 0.24086 0.24086 0.50000 1.00000
  In2 In 0.00000 0.75914 0.50000 1.00000
  In3 In 0.75914 0.00000 0.50000 1.00000
  Si1 Si 0.66667 0.33333 0.55970 1.00000
  Si2 Si 0.33333 0.66667 0.44030 1.00000
  O1 O 0.05541 0.21328 0.76398 1.00000
  O2 O 0.78672 0.84213 0.76398 1.00000
  O3 O 0.15787 0.94459 0.76398 1.00000
  O4 O 0.84213 0.78672 0.23602 1.00000
  O5 O 0.94459 0.15787 0.23602 1.00000
  O6 O 0.21328 0.05541 0.23602 1.00000
  O7 O 0.32561 0.48660 0.31420 1.00000
  O8 O 0.51340 0.83902 0.31420 1.00000
  O9 O 0.16098 0.67439 0.31420 1.00000
  O10 O 0.33333 0.66667 0.74214 1.00000
  O11 O 0.66667 0.33333 0.25786 1.00000
  O12 O 0.48660 0.32561 0.68580 1.00000
  O13 O 0.67439 0.16098 0.68580 1.00000
  O14 O 0.83902 0.51340 0.68580 1.00000
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