Fe10Bi5O24
Alexandria ALEXAlex-ID: agm005252867 · Space group: I4_122 (#98)
Basic Information
Formula
Fe10Bi5O24
Alex-ID
agm005252867
Elements
3
Sites
78
Space group
I4_122 (#98)
Crystal system
tetragonal
Volume
1,015.10
ų
Cell a
10.9673
Å
Cell b
10.9673
Å
Cell c
10.9673
Å
α angle
108.83
°
β angle
108.83
°
γ angle
110.75
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Fe10Bi5O24
Fe
20.00 · 25.6%
Bi
10.00 · 12.8%
O
48.00 · 61.5%
Energy & Stability
Energy above hull
0.1467
eV/atom
Formation energy
-1.5833
eV/atom
Corrected total energy
-569.5522
eV
Raw total energy
-481.1822
eV
Electronic Structure
Indirect band gap
0.0001
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.6075
Total magnetisation
77.9459
μB
Additional Information
Prototype ID
A5B10C24_3_spg98
Decomposition
BiO2 Bi4O7 Fe2O3
Computed at
2024-10-13 09:45:29
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: agm005252867).
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 agm005252867
data_agm005252867
_cell_length_a 10.96727
_cell_length_b 10.96727
_cell_length_c 10.96727
_cell_angle_alpha 108.83428
_cell_angle_beta 108.83428
_cell_angle_gamma 110.75275
_cell_volume 1015.10441
_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 0.75976 0.75976 0.00000 1.00000
Fe2 Fe 0.37195 0.62013 0.74286 1.00000
Fe3 Fe 0.12500 0.74753 0.12253 1.00000
Fe4 Fe 0.87013 0.62727 0.74818 1.00000
Fe5 Fe 0.37987 0.62805 0.25714 1.00000
Fe6 Fe 0.75248 0.87500 0.37748 1.00000
Fe7 Fe 0.62500 0.00247 0.87747 1.00000
Fe8 Fe 0.25247 0.87500 0.87747 1.00000
Fe9 Fe 0.87727 0.62909 0.25714 1.00000
Fe10 Fe 0.49024 0.99024 0.50000 1.00000
Fe11 Fe 0.37091 0.12273 0.74286 1.00000
Fe12 Fe 0.24024 0.24024 0.00000 1.00000
Fe13 Fe 0.87805 0.12091 0.74818 1.00000
Fe14 Fe 0.37273 0.12987 0.25182 1.00000
Fe15 Fe 0.99753 0.37500 0.12253 1.00000
Fe16 Fe 0.12500 0.24752 0.62252 1.00000
Fe17 Fe 0.49752 0.37500 0.62252 1.00000
Fe18 Fe 0.87909 0.12195 0.25182 1.00000
Fe19 Fe 0.62500 0.50248 0.37748 1.00000
Fe20 Fe 0.00976 0.50976 0.50000 1.00000
Bi1 Bi 0.62500 0.75788 0.63288 1.00000
Bi2 Bi 0.50306 0.87500 0.12806 1.00000
Bi3 Bi 0.00788 0.87500 0.63288 1.00000
Bi4 Bi 0.62500 0.25306 0.12806 1.00000
Bi5 Bi 0.12500 0.99212 0.36712 1.00000
Bi6 Bi 0.75000 0.25000 0.50000 1.00000
Bi7 Bi 0.74694 0.37500 0.87194 1.00000
Bi8 Bi 0.50000 0.50000 0.00000 1.00000
Bi9 Bi 0.24212 0.37500 0.36712 1.00000
Bi10 Bi 0.12500 0.49694 0.87194 1.00000
O1 O 0.55373 0.71902 0.22771 1.00000
O2 O 0.55869 0.70819 0.96424 1.00000
O3 O 0.77517 0.65162 0.57337 1.00000
O4 O 0.76714 0.73271 0.82655 1.00000
O5 O 0.28011 0.70374 0.13409 1.00000
O6 O 0.29626 0.71989 0.86591 1.00000
O7 O 0.48820 0.79881 0.74376 1.00000
O8 O 0.76180 0.00556 0.81061 1.00000
O9 O 0.79820 0.92175 0.57337 1.00000
O10 O 0.68035 0.04626 0.07637 1.00000
O11 O 0.98271 0.65615 0.46557 1.00000
O12 O 0.19495 0.95119 0.18939 1.00000
O13 O 0.48286 0.80942 0.46557 1.00000
O14 O 0.39602 0.03011 0.07637 1.00000
O15 O 0.04881 0.80505 0.81061 1.00000
O16 O 0.90615 0.94058 0.17345 1.00000
O17 O 0.25556 0.94495 0.74376 1.00000
O18 O 0.05505 0.74444 0.25624 1.00000
O19 O 0.56965 0.14602 0.86591 1.00000
O20 O 0.75869 0.03098 0.33471 1.00000
O21 O 0.34385 0.01729 0.53443 1.00000
O22 O 0.69131 0.15555 0.64950 1.00000
O23 O 0.26729 0.23286 0.17345 1.00000
O24 O 0.90162 0.82825 0.37645 1.00000
O25 O 0.85398 0.43035 0.13409 1.00000
O26 O 0.50606 0.04181 0.35050 1.00000
O27 O 0.05942 0.09385 0.82655 1.00000
O28 O 0.40555 0.25606 0.96424 1.00000
O29 O 0.99444 0.23820 0.18939 1.00000
O30 O 0.17175 0.09838 0.62355 1.00000
O31 O 0.67398 0.50869 0.22771 1.00000
O32 O 0.49131 0.32602 0.77229 1.00000
O33 O 0.84445 0.30869 0.35050 1.00000
O34 O 0.69627 0.42398 0.66529 1.00000
O35 O 0.34838 0.22483 0.42663 1.00000
O36 O 0.29181 0.44131 0.03576 1.00000
O37 O 0.57602 0.30373 0.33471 1.00000
O38 O 0.74394 0.59445 0.03576 1.00000
O39 O 0.07825 0.20180 0.42663 1.00000
O40 O 0.95374 0.31965 0.92363 1.00000
O41 O 0.96902 0.24131 0.66529 1.00000
O42 O 0.28098 0.44627 0.77229 1.00000
O43 O 0.45180 0.52517 0.62355 1.00000
O44 O 0.47483 0.54820 0.37645 1.00000
O45 O 0.95819 0.49394 0.64950 1.00000
O46 O 0.96989 0.60398 0.92363 1.00000
O47 O 0.19058 0.51714 0.53443 1.00000
O48 O 0.20119 0.51180 0.25624 1.00000
