Fe3(SiO4)2

Alexandria ALEX

Alex-ID: agm005253339 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Fe3(SiO4)2

Alex-ID

agm005253339

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

296.94

Å³

Cell a

4.8885

Cell b

5.8831

Cell c

10.3266

α angle

88.96

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Fe3(SiO4)2

6.00 · 23.1%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0279

eV/atom

Formation energy

-2.4573

eV/atom

Corrected total energy

-215.6886

Raw total energy

-188.0539

Electronic Structure

Indirect band gap

1.6997

Direct band gap

1.7125

DOS at Fermi level

0.0000

Total magnetisation

28.0041

μB

Additional Information

Prototype ID

A2B3C8_10_spg2

Decomposition

Fe2SiO4 Fe2O3 SiO2

Computed at

2023-05-10 20:27:19.435302

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: agm005253339).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005253339
data_agm005253339
_cell_length_a     4.88846
_cell_length_b     5.88313
_cell_length_c     10.32660
_cell_angle_alpha  88.95835
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       296.93779
_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 0.49691 0.25951 0.27280 1.00000
  Fe2 Fe 0.99691 0.74049 0.22720 1.00000
  Fe3 Fe 0.00309 0.25951 0.77280 1.00000
  Fe4 Fe 0.50309 0.74049 0.72720 1.00000
  Fe5 Fe 0.00000 0.00000 0.50000 1.00000
  Fe6 Fe 0.50000 0.00000 0.00000 1.00000
  Si1 Si 0.94388 0.24923 0.09621 1.00000
  Si2 Si 0.44388 0.75077 0.40379 1.00000
  Si3 Si 0.05612 0.75077 0.90379 1.00000
  Si4 Si 0.55612 0.24923 0.59621 1.00000
  O1 O 0.77666 0.03142 0.16980 1.00000
  O2 O 0.27666 0.96858 0.33020 1.00000
  O3 O 0.22334 0.96858 0.83020 1.00000
  O4 O 0.72334 0.03142 0.66980 1.00000
  O5 O 0.30476 0.54444 0.31937 1.00000
  O6 O 0.80476 0.45556 0.18063 1.00000
  O7 O 0.69524 0.45556 0.68063 1.00000
  O8 O 0.19524 0.54444 0.81937 1.00000
  O9 O 0.77554 0.76499 0.39207 1.00000
  O10 O 0.27554 0.23501 0.10793 1.00000
  O11 O 0.83349 0.24046 0.94660 1.00000
  O12 O 0.33349 0.75954 0.55340 1.00000
  O13 O 0.16651 0.75954 0.05340 1.00000
  O14 O 0.22446 0.23501 0.60793 1.00000
  O15 O 0.72446 0.76499 0.89207 1.00000
  O16 O 0.66651 0.24046 0.44660 1.00000

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