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Sr2NbFeSi2O9F

Alexandria ALEX

Alex-ID: agm010344313 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Sr2NbFeSi2O9F
Alex-ID
agm010344313
Elements
6
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
217.81
ų
Cell a
5.5722
Å
Cell b
5.7859
Å
Cell c
7.6486
Å
α angle
103.73
°
β angle
103.43
°
γ angle
106.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2NbFeSi2O9F
Sr
2.00 · 12.5%
Nb
1.00 · 6.3%
Fe
1.00 · 6.3%
Si
2.00 · 12.5%
O
9.00 · 56.3%
F
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0315
eV/atom
Formation energy
-3.1910
eV/atom
Corrected total energy
-129.8581
eV
Raw total energy
-120.8044
eV

Electronic Structure

Indirect band gap
2.0279
eV
Direct band gap
2.0445
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD2E2F9_6_spg1

Decomposition

SrSiO3 Fe2SiO4 SrF2 SrNb2O6 SiO2

Computed at

2024-04-10 11:22:43.365820

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: agm010344313).

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 agm010344313
data_agm010344313
_cell_length_a     5.57217
_cell_length_b     5.78594
_cell_length_c     7.64863
_cell_angle_alpha  103.72890
_cell_angle_beta   103.43233
_cell_angle_gamma  106.28355
_cell_volume       217.81069
_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 0.16906 0.85135 0.19009 1.00000
  Sr2 Sr 0.83045 0.14681 0.80901 1.00000
  Nb1 Nb 0.50401 0.48938 0.51895 1.00000
  Fe1 Fe 0.49946 0.49784 0.99709 1.00000
  Si1 Si 0.17999 0.79282 0.75838 1.00000
  Si2 Si 0.81973 0.20873 0.23876 1.00000
  O1 O 0.82949 0.42194 0.12965 1.00000
  O2 O 0.38295 0.78154 0.62864 1.00000
  O3 O 0.16824 0.57978 0.86851 1.00000
  O4 O 0.61727 0.21963 0.36835 1.00000
  O5 O 0.88019 0.73655 0.60950 1.00000
  O6 O 0.74304 0.92805 0.08470 1.00000
  O7 O 0.12113 0.26740 0.38446 1.00000
  O8 O 0.25555 0.07210 0.91417 1.00000
  O9 O 0.54481 0.39222 0.72903 1.00000
  F1 F 0.45464 0.61385 0.27070 1.00000
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