Sr16Fe16O47
Alexandria ALEXAlex-ID: agm005237130 · Space group: I4/mmm (#139)
Basic Information
Formula
Sr16Fe16O47
Alex-ID
agm005237130
Elements
3
Sites
79
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
962.31
ų
Cell a
11.0835
Å
Cell b
11.0835
Å
Cell c
11.0835
Å
α angle
120.03
°
β angle
120.03
°
γ angle
89.95
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr16Fe16O47
Sr
16.00 · 20.3%
Fe
16.00 · 20.3%
O
47.00 · 59.5%
Energy & Stability
Energy above hull
0.0027
eV/atom
Formation energy
-2.3388
eV/atom
Corrected total energy
-580.2372
eV
Raw total energy
-503.5016
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.0473
Total magnetisation
68.2177
μB
Additional Information
Prototype ID
A16B16C47_0_spg139
Decomposition
Sr8Fe8O23 SrFeO3
Computed at
2023-02-01 15:45:47.513501
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: agm005237130).
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 agm005237130
data_agm005237130
_cell_length_a 11.08349
_cell_length_b 11.08349
_cell_length_c 11.08349
_cell_angle_alpha 120.03061
_cell_angle_beta 120.03061
_cell_angle_gamma 89.94699
_cell_volume 962.30692
_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 0.74083 0.00000 0.74083 1.00000
Sr2 Sr 0.25917 0.00000 0.25917 1.00000
Sr3 Sr 0.25166 0.99963 0.74797 1.00000
Sr4 Sr 0.74834 0.00037 0.25203 1.00000
Sr5 Sr 0.25166 0.50369 0.25203 1.00000
Sr6 Sr 0.50369 0.25166 0.25203 1.00000
Sr7 Sr 0.74822 0.50000 0.24822 1.00000
Sr8 Sr 0.74834 0.49631 0.74797 1.00000
Sr9 Sr 0.00000 0.25917 0.25917 1.00000
Sr10 Sr 0.99963 0.25166 0.74797 1.00000
Sr11 Sr 0.00000 0.74083 0.74083 1.00000
Sr12 Sr 0.25178 0.50000 0.75178 1.00000
Sr13 Sr 0.50000 0.25178 0.75178 1.00000
Sr14 Sr 0.49631 0.74834 0.74797 1.00000
Sr15 Sr 0.50000 0.74822 0.24822 1.00000
Sr16 Sr 0.00037 0.74834 0.25203 1.00000
Fe1 Fe 0.37466 0.87466 0.50000 1.00000
Fe2 Fe 0.86724 0.86724 0.00000 1.00000
Fe3 Fe 0.87450 0.37438 0.00000 1.00000
Fe4 Fe 0.13276 0.13276 0.00000 1.00000
Fe5 Fe 0.37438 0.87450 0.00000 1.00000
Fe6 Fe 0.37652 0.37652 0.00000 1.00000
Fe7 Fe 0.37438 0.37438 0.49987 1.00000
Fe8 Fe 0.62562 0.12550 0.00000 1.00000
Fe9 Fe 0.62534 0.12534 0.50000 1.00000
Fe10 Fe 0.87450 0.87450 0.50013 1.00000
Fe11 Fe 0.62562 0.62562 0.50013 1.00000
Fe12 Fe 0.87466 0.37466 0.50000 1.00000
Fe13 Fe 0.12550 0.12550 0.49987 1.00000
Fe14 Fe 0.12550 0.62562 0.00000 1.00000
Fe15 Fe 0.12534 0.62534 0.50000 1.00000
Fe16 Fe 0.62348 0.62348 0.00000 1.00000
O1 O 0.99501 0.99501 0.75987 1.00000
O2 O 0.99501 0.23514 0.00000 1.00000
O3 O 0.23514 0.99501 0.00000 1.00000
O4 O 0.50000 0.00000 0.50000 1.00000
O5 O 0.23514 0.23514 0.24013 1.00000
O6 O 0.50000 0.00000 0.00000 1.00000
O7 O 0.25209 0.25209 0.00000 1.00000
O8 O 0.50002 0.99931 0.75053 1.00000
O9 O 0.49998 0.00069 0.24947 1.00000
O10 O 0.49855 0.25104 0.00000 1.00000
O11 O 0.49998 0.25051 0.49929 1.00000
O12 O 0.76486 0.00499 0.00000 1.00000
O13 O 0.75122 0.00069 0.50071 1.00000
O14 O 0.74949 0.24878 0.24947 1.00000
O15 O 0.75000 0.25000 0.50000 1.00000
O16 O 0.00000 0.00000 0.50000 1.00000
O17 O 0.49855 0.49855 0.24752 1.00000
O18 O 0.74729 0.25271 0.00000 1.00000
O19 O 0.00499 0.00499 0.24013 1.00000
O20 O 0.75122 0.25051 0.75053 1.00000
O21 O 0.50000 0.50000 0.50000 1.00000
O22 O 0.74949 0.50002 0.50071 1.00000
O23 O 0.99931 0.24878 0.49929 1.00000
O24 O 0.24878 0.99931 0.49929 1.00000
O25 O 0.50002 0.74949 0.50071 1.00000
O26 O 0.00069 0.49998 0.24947 1.00000
O27 O 0.99931 0.50002 0.75053 1.00000
O28 O 0.25104 0.25104 0.75248 1.00000
O29 O 0.00000 0.50000 0.50000 1.00000
O30 O 0.25271 0.25271 0.50541 1.00000
O31 O 0.00000 0.50000 0.00000 1.00000
O32 O 0.74729 0.74729 0.49459 1.00000
O33 O 0.76486 0.76486 0.75987 1.00000
O34 O 0.00069 0.75122 0.50071 1.00000
O35 O 0.00499 0.76486 0.00000 1.00000
O36 O 0.25104 0.49855 0.00000 1.00000
O37 O 0.25051 0.49998 0.49929 1.00000
O38 O 0.50145 0.50145 0.75248 1.00000
O39 O 0.50000 0.50000 0.00000 1.00000
O40 O 0.25000 0.75000 0.50000 1.00000
O41 O 0.25051 0.75122 0.75053 1.00000
O42 O 0.24878 0.74949 0.24947 1.00000
O43 O 0.25271 0.74729 0.00000 1.00000
O44 O 0.50145 0.74896 0.00000 1.00000
O45 O 0.74896 0.50145 0.00000 1.00000
O46 O 0.74791 0.74791 0.00000 1.00000
O47 O 0.74896 0.74896 0.24752 1.00000
