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Fe(Si2O3)2

Alexandria ALEX

Alex-ID: agm005508634 · Space group: Cm (#8)

Basic Information

Formula
Fe(Si2O3)2
Alex-ID
agm005508634
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
172.20
ų
Cell a
2.9072
Å
Cell b
7.4779
Å
Cell c
8.4843
Å
α angle
102.50
°
β angle
99.87
°
γ angle
101.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(Si2O3)2
Fe
1.00 · 9.1%
Si
4.00 · 36.4%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.5456
eV/atom
Formation energy
-2.2223
eV/atom
Corrected total energy
-84.3492
eV
Raw total energy
-77.4025
eV

Electronic Structure

Indirect band gap
0.4182
eV
Direct band gap
0.5341
eV
DOS at Fermi level
0.0795
Total magnetisation
3.9982
μB

Additional Information

Prototype ID

AB4C6_198_spg8

Decomposition

FeSi SiO2

Computed at

2023-03-26 13:57:49.193828

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: agm005508634).

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 agm005508634
data_agm005508634
_cell_length_a     2.90723
_cell_length_b     7.47789
_cell_length_c     8.48434
_cell_angle_alpha  102.49975
_cell_angle_beta   99.87008
_cell_angle_gamma  101.20614
_cell_volume       172.19909
_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 0.00416 0.91572 0.20935 1.00000
  Si1 Si 0.35291 0.12404 0.69927 1.00000
  Si2 Si 0.66424 0.88453 0.56133 1.00000
  Si3 Si 0.51844 0.16545 0.98868 1.00000
  Si4 Si 0.41781 0.44599 0.50845 1.00000
  O1 O 0.46718 0.98269 0.06870 1.00000
  O2 O 0.10572 0.28007 0.04867 1.00000
  O3 O 0.55481 0.86693 0.35951 1.00000
  O4 O 0.43287 0.33238 0.65214 1.00000
  O5 O 0.57464 0.67285 0.59492 1.00000
  O6 O 0.84122 0.39534 0.40598 1.00000
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