Fe35SiO48
Alexandria ALEXAlex-ID: agm005255597 · Space group: Cm (#8)
Basic Information
Formula
Fe35SiO48
Alex-ID
agm005255597
Elements
3
Sites
84
Space group
Cm (#8)
Crystal system
monoclinic
Volume
894.36
ų
Cell a
10.2688
Å
Cell b
10.3234
Å
Cell c
10.3234
Å
α angle
59.94
°
β angle
99.47
°
γ angle
80.53
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Fe35SiO48
Fe
35.00 · 41.7%
Si
1.00 · 1.2%
O
48.00 · 57.1%
Energy & Stability
Energy above hull
0.3157
eV/atom
Formation energy
-1.5217
eV/atom
Corrected total energy
-667.4365
eV
Raw total energy
-538.0715
eV
Electronic Structure
Indirect band gap
1.1170
eV
Direct band gap
1.1221
eV
DOS at Fermi level
-0.0313
Total magnetisation
26.0036
μB
Additional Information
Prototype ID
AB35C48_0_spg8
Decomposition
Fe3O4 Fe2SiO4
Computed at
2023-04-17 12:03:35.828081
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: agm005255597).
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 agm005255597
data_agm005255597
_cell_length_a 10.26878
_cell_length_b 10.32338
_cell_length_c 10.32338
_cell_angle_alpha 59.93989
_cell_angle_beta 99.46741
_cell_angle_gamma 80.53259
_cell_volume 894.35522
_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 0.80710 0.72820 0.10808 1.00000
Fe2 Fe 0.80710 0.89192 0.27180 1.00000
Fe3 Fe 0.55442 0.80786 0.19214 1.00000
Fe4 Fe 0.81375 0.90276 0.76755 1.00000
Fe5 Fe 0.81047 0.55433 0.44567 1.00000
Fe6 Fe 0.81375 0.23245 0.09724 1.00000
Fe7 Fe 0.62181 0.79305 0.54477 1.00000
Fe8 Fe 0.62181 0.45523 0.20695 1.00000
Fe9 Fe 0.81313 0.06640 0.43363 1.00000
Fe10 Fe 0.30572 0.89651 0.27278 1.00000
Fe11 Fe 0.81313 0.56637 0.93360 1.00000
Fe12 Fe 0.81577 0.38710 0.78059 1.00000
Fe13 Fe 0.30572 0.72722 0.10349 1.00000
Fe14 Fe 0.81577 0.21941 0.61290 1.00000
Fe15 Fe 0.50297 0.50186 0.49814 1.00000
Fe16 Fe 0.49779 0.83894 0.83619 1.00000
Fe17 Fe 0.49779 0.16381 0.16106 1.00000
Fe18 Fe 0.31403 0.73039 0.60680 1.00000
Fe19 Fe 0.31403 0.39320 0.26961 1.00000
Fe20 Fe 0.06515 0.98269 0.34904 1.00000
Fe21 Fe 0.56341 0.47934 0.85532 1.00000
Fe22 Fe 0.06515 0.65096 0.01731 1.00000
Fe23 Fe 0.56341 0.14468 0.52066 1.00000
Fe24 Fe 0.12810 0.62675 0.37325 1.00000
Fe25 Fe 0.13044 0.29352 0.03763 1.00000
Fe26 Fe 0.62014 0.12384 0.87616 1.00000
Fe27 Fe 0.13044 0.96237 0.70648 1.00000
Fe28 Fe 0.31346 0.56223 0.93638 1.00000
Fe29 Fe 0.31346 0.06362 0.43777 1.00000
Fe30 Fe 0.31409 0.39991 0.76618 1.00000
Fe31 Fe 0.31409 0.23382 0.60009 1.00000
Fe32 Fe 0.99936 0.66545 0.66367 1.00000
Fe33 Fe 0.99936 0.33633 0.33455 1.00000
Fe34 Fe 0.31287 0.06324 0.93676 1.00000
Fe35 Fe 0.06857 0.30857 0.69143 1.00000
Si1 Si 0.99843 0.99808 0.00192 1.00000
O1 O 0.93697 0.87538 0.45609 1.00000
O2 O 0.93697 0.54391 0.12462 1.00000
O3 O 0.92102 0.68951 0.31049 1.00000
O4 O 0.69264 0.92176 0.07824 1.00000
O5 O 0.69478 0.95264 0.56682 1.00000
O6 O 0.69604 0.76135 0.39429 1.00000
O7 O 0.69604 0.60571 0.23865 1.00000
O8 O 0.69478 0.43318 0.04736 1.00000
O9 O 0.93476 0.17543 0.29789 1.00000
O10 O 0.93942 0.02274 0.13414 1.00000
O11 O 0.93476 0.70211 0.82457 1.00000
O12 O 0.93601 0.49168 0.65800 1.00000
O13 O 0.93942 0.86586 0.97726 1.00000
O14 O 0.93601 0.34200 0.50832 1.00000
O15 O 0.40806 0.70661 0.29339 1.00000
O16 O 0.70912 0.77444 0.89696 1.00000
O17 O 0.16924 0.93331 0.06669 1.00000
O18 O 0.71275 0.41141 0.58859 1.00000
O19 O 0.70912 0.10304 0.22556 1.00000
O20 O 0.94144 0.17269 0.82731 1.00000
O21 O 0.41797 0.86688 0.47001 1.00000
O22 O 0.69615 0.25466 0.41831 1.00000
O23 O 0.91993 0.35908 0.97324 1.00000
O24 O 0.41797 0.52999 0.13312 1.00000
O25 O 0.69615 0.58169 0.74534 1.00000
O26 O 0.91993 0.02676 0.64092 1.00000
O27 O 0.19099 0.94140 0.54227 1.00000
O28 O 0.69493 0.09966 0.71329 1.00000
O29 O 0.19099 0.45773 0.05860 1.00000
O30 O 0.18877 0.60216 0.21047 1.00000
O31 O 0.18877 0.78953 0.39784 1.00000
O32 O 0.69493 0.28671 0.90034 1.00000
O33 O 0.41887 0.84511 0.99584 1.00000
O34 O 0.43551 0.52206 0.66400 1.00000
O35 O 0.43551 0.33600 0.47794 1.00000
O36 O 0.41887 0.00416 0.15489 1.00000
O37 O 0.43573 0.18417 0.33136 1.00000
O38 O 0.43573 0.66864 0.81583 1.00000
O39 O 0.43267 0.04271 0.62368 1.00000
O40 O 0.20756 0.26019 0.40492 1.00000
O41 O 0.20756 0.59508 0.73981 1.00000
O42 O 0.43267 0.37632 0.95729 1.00000
O43 O 0.41935 0.21260 0.78740 1.00000
O44 O 0.19559 0.42067 0.57933 1.00000
O45 O 0.19412 0.08557 0.25006 1.00000
O46 O 0.19412 0.74994 0.91443 1.00000
O47 O 0.19166 0.28309 0.86971 1.00000
O48 O 0.19166 0.13029 0.71691 1.00000
