Ba5SrCe2Fe4O15
Alexandria ALEXAlex-ID: agm010907996 · Space group: Cc (#9)
Basic Information
Formula
Ba5SrCe2Fe4O15
Alex-ID
agm010907996
Elements
5
Sites
54
Space group
Cc (#9)
Crystal system
monoclinic
Volume
870.20
ų
Cell a
11.8795
Å
Cell b
11.8795
Å
Cell c
7.0807
Å
α angle
89.70
°
β angle
89.70
°
γ angle
119.44
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba5SrCe2Fe4O15
Ba
10.00 · 18.5%
Sr
2.00 · 3.7%
Ce
4.00 · 7.4%
Fe
8.00 · 14.8%
O
30.00 · 55.6%
Energy & Stability
Energy above hull
0.0357
eV/atom
Formation energy
-2.7953
eV/atom
Corrected total energy
-413.7368
eV
Raw total energy
-370.8041
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
12.0313
Total magnetisation
40.1811
μB
Additional Information
Prototype ID
AB2C4D5E15_3_spg9
Decomposition
Sr3(FeO3)2 Ba6Ce2Fe4O15 BaCeO3 Fe FeO
Computed at
2024-11-02 15:07:43.452433
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: agm010907996).
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 agm010907996
data_agm010907996
_cell_length_a 11.87955
_cell_length_b 11.87955
_cell_length_c 7.08073
_cell_angle_alpha 89.70400
_cell_angle_beta 89.70400
_cell_angle_gamma 119.43754
_cell_volume 870.20081
_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
Ba1 Ba 0.99782 0.00109 0.49467 1.00000
Ba2 Ba 0.00109 0.99782 0.99467 1.00000
Ba3 Ba 0.83030 0.64959 0.82969 1.00000
Ba4 Ba 0.34662 0.18050 0.84214 1.00000
Ba5 Ba 0.81671 0.16793 0.83894 1.00000
Ba6 Ba 0.18050 0.34662 0.34214 1.00000
Ba7 Ba 0.64959 0.83030 0.32969 1.00000
Ba8 Ba 0.16793 0.81671 0.33894 1.00000
Ba9 Ba 0.33324 0.66136 0.00871 1.00000
Ba10 Ba 0.66136 0.33324 0.50871 1.00000
Sr1 Sr 0.51078 0.04422 0.16328 1.00000
Sr2 Sr 0.04422 0.51078 0.66328 1.00000
Ce1 Ce 0.96381 0.47547 0.16180 1.00000
Ce2 Ce 0.52174 0.48192 0.15765 1.00000
Ce3 Ce 0.47547 0.96381 0.66180 1.00000
Ce4 Ce 0.48192 0.52174 0.65765 1.00000
Fe1 Fe 0.66368 0.33346 0.97795 1.00000
Fe2 Fe 0.33346 0.66368 0.47795 1.00000
Fe3 Fe 0.17158 0.81372 0.83635 1.00000
Fe4 Fe 0.17591 0.34789 0.84128 1.00000
Fe5 Fe 0.64295 0.82373 0.83319 1.00000
Fe6 Fe 0.81372 0.17158 0.33635 1.00000
Fe7 Fe 0.82373 0.64295 0.33319 1.00000
Fe8 Fe 0.34789 0.17591 0.34128 1.00000
O1 O 0.94296 0.31340 0.46633 1.00000
O2 O 0.67785 0.61800 0.48205 1.00000
O3 O 0.39021 0.06213 0.49232 1.00000
O4 O 0.92586 0.57927 0.44496 1.00000
O5 O 0.66214 0.06813 0.48769 1.00000
O6 O 0.42269 0.35706 0.46775 1.00000
O7 O 0.06813 0.66214 0.98769 1.00000
O8 O 0.35706 0.42269 0.96775 1.00000
O9 O 0.57927 0.92586 0.94496 1.00000
O10 O 0.06213 0.39021 0.99232 1.00000
O11 O 0.31340 0.94296 0.96633 1.00000
O12 O 0.61800 0.67785 0.98205 1.00000
O13 O 0.12571 0.18501 0.72857 1.00000
O14 O 0.80788 0.92617 0.73573 1.00000
O15 O 0.06504 0.86477 0.71415 1.00000
O16 O 0.92617 0.80788 0.23573 1.00000
O17 O 0.18501 0.12571 0.22857 1.00000
O18 O 0.86477 0.06504 0.21415 1.00000
O19 O 0.75484 0.25934 0.16714 1.00000
O20 O 0.74159 0.50782 0.15188 1.00000
O21 O 0.50841 0.26865 0.15679 1.00000
O22 O 0.25934 0.75484 0.66714 1.00000
O23 O 0.26865 0.50841 0.65679 1.00000
O24 O 0.50782 0.74159 0.65188 1.00000
O25 O 0.42396 0.58489 0.32396 1.00000
O26 O 0.41686 0.83182 0.34560 1.00000
O27 O 0.16928 0.58227 0.32552 1.00000
O28 O 0.58489 0.42396 0.82396 1.00000
O29 O 0.58227 0.16928 0.82552 1.00000
O30 O 0.83182 0.41686 0.84560 1.00000
