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Sr2HfInSi2O9F

Alexandria ALEX

Alex-ID: agm010342205 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Sr2HfInSi2O9F
Alex-ID
agm010342205
Elements
6
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
223.90
ų
Cell a
5.7161
Å
Cell b
5.7604
Å
Cell c
7.7210
Å
α angle
103.79
°
β angle
103.63
°
γ angle
106.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2HfInSi2O9F
Sr
2.00 · 12.5%
Hf
1.00 · 6.3%
In
1.00 · 6.3%
Si
2.00 · 12.5%
O
9.00 · 56.3%
F
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-3.3516
eV/atom
Corrected total energy
-126.6188
eV
Raw total energy
-120.2982
eV

Electronic Structure

Indirect band gap
3.7600
eV
Direct band gap
3.8361
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E2F9_6_spg1

Decomposition

In2O3 SrF2 HfSiO4 SrSiO3 HfO2

Computed at

2025-02-02 22:23:17

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: agm010342205).

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 agm010342205
data_agm010342205
_cell_length_a     5.71607
_cell_length_b     5.76040
_cell_length_c     7.72096
_cell_angle_alpha  103.78832
_cell_angle_beta   103.63274
_cell_angle_gamma  106.44823
_cell_volume       223.90133
_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 0.17034 0.85822 0.19878 1.00000
  Sr2 Sr 0.82673 0.14387 0.80006 1.00000
  Hf1 Hf 0.50429 0.49304 0.51463 1.00000
  In1 In 0.50086 0.49737 0.98868 1.00000
  Si1 Si 0.17919 0.80221 0.75784 1.00000
  Si2 Si 0.82003 0.20123 0.24219 1.00000
  O1 O 0.83192 0.41481 0.12940 1.00000
  O2 O 0.38288 0.78730 0.63815 1.00000
  O3 O 0.16614 0.59184 0.87495 1.00000
  O4 O 0.61596 0.21020 0.36146 1.00000
  O5 O 0.88764 0.74677 0.61549 1.00000
  O6 O 0.74218 0.91665 0.08274 1.00000
  O7 O 0.11550 0.25957 0.37818 1.00000
  O8 O 0.25484 0.08332 0.92135 1.00000
  O9 O 0.55388 0.38178 0.73097 1.00000
  F1 F 0.44762 0.61181 0.26513 1.00000
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