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Fe2Si2SbO9

Alexandria ALEX

Alex-ID: agm005229802 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Fe2Si2SbO9
Alex-ID
agm005229802
Elements
4
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
189.98
ų
Cell a
5.2385
Å
Cell b
5.2385
Å
Cell c
8.0849
Å
α angle
84.23
°
β angle
84.23
°
γ angle
119.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Si2SbO9
Fe
2.00 · 14.3%
Si
2.00 · 14.3%
Sb
1.00 · 7.1%
O
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1371
eV/atom
Formation energy
-2.3362
eV/atom
Corrected total energy
-109.2241
eV
Raw total energy
-97.4374
eV

Electronic Structure

Indirect band gap
0.0042
eV
Direct band gap
0.0572
eV
DOS at Fermi level
3.8522
Total magnetisation
8.9985
μB

Additional Information

Prototype ID

AB2C2D9_56_spg8

Decomposition

Fe2SiO4 FeSbO4 SiO2

Computed at

2023-05-06 20:21:21.692722

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: agm005229802).

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 agm005229802
data_agm005229802
_cell_length_a     5.23854
_cell_length_b     5.23854
_cell_length_c     8.08494
_cell_angle_alpha  84.22593
_cell_angle_beta   84.22593
_cell_angle_gamma  119.11255
_cell_volume       189.97994
_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
  Fe1 Fe 0.67104 0.34536 0.99232 1.00000
  Fe2 Fe 0.34536 0.67104 0.99232 1.00000
  Si1 Si 0.46926 0.12632 0.64108 1.00000
  Si2 Si 0.12632 0.46926 0.64108 1.00000
  Sb1 Sb 0.92756 0.92756 0.24343 1.00000
  O1 O 0.62884 0.97293 0.12804 1.00000
  O2 O 0.97293 0.62884 0.12804 1.00000
  O3 O 0.30075 0.30075 0.13390 1.00000
  O4 O 0.42801 0.04786 0.84601 1.00000
  O5 O 0.04786 0.42801 0.84601 1.00000
  O6 O 0.65192 0.65192 0.86194 1.00000
  O7 O 0.32939 0.82253 0.55860 1.00000
  O8 O 0.82253 0.32939 0.55860 1.00000
  O9 O 0.30722 0.30722 0.57825 1.00000
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