Ba4Ca2Sm2Fe4O15
Alexandria ALEXAlex-ID: agm010142902 · Space group: Cc (#9)
Basic Information
Formula
Ba4Ca2Sm2Fe4O15
Alex-ID
agm010142902
Elements
5
Sites
54
Space group
Cc (#9)
Crystal system
monoclinic
Volume
805.59
ų
Cell a
11.6415
Å
Cell b
11.6415
Å
Cell c
6.8649
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.02
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba4Ca2Sm2Fe4O15
Ba
8.00 · 14.8%
Ca
4.00 · 7.4%
Sm
4.00 · 7.4%
Fe
8.00 · 14.8%
O
30.00 · 55.6%
Energy & Stability
Energy above hull
0.0570
eV/atom
Formation energy
-2.7660
eV/atom
Corrected total energy
-408.0954
eV
Raw total energy
-365.1627
eV
Electronic Structure
Indirect band gap
2.2674
eV
Direct band gap
2.3158
eV
DOS at Fermi level
0.0000
Total magnetisation
32.0985
μB
Additional Information
Prototype ID
A2B2C4D4E15_1_spg1
Decomposition
Ba6Sm2Fe4O15 Ba(FeO2)2 SmFeO3 CaO
Computed at
2024-10-25 03:24:48.984656
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: agm010142902).
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 agm010142902
data_agm010142902
_cell_length_a 11.64154
_cell_length_b 11.64154
_cell_length_c 6.86492
_cell_angle_alpha 90.00316
_cell_angle_beta 90.00316
_cell_angle_gamma 120.01720
_cell_volume 805.58516
_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 0.17110 0.82690 0.66819 1.00000
Ba2 Ba 0.16743 0.34205 0.67387 1.00000
Ba3 Ba 0.65919 0.83195 0.66857 1.00000
Ba4 Ba 0.82690 0.17110 0.16819 1.00000
Ba5 Ba 0.83195 0.65919 0.16857 1.00000
Ba6 Ba 0.34205 0.16743 0.17387 1.00000
Ba7 Ba 0.33106 0.66788 0.97561 1.00000
Ba8 Ba 0.66788 0.33106 0.47561 1.00000
Ca1 Ca 0.00060 0.00015 0.48243 1.00000
Ca2 Ca 0.00015 0.00060 0.98243 1.00000
Ca3 Ca 0.47848 0.95630 0.34265 1.00000
Ca4 Ca 0.95630 0.47848 0.84265 1.00000
Sm1 Sm 0.47767 0.52328 0.33863 1.00000
Sm2 Sm 0.04463 0.52256 0.33531 1.00000
Sm3 Sm 0.52328 0.47767 0.83863 1.00000
Sm4 Sm 0.52256 0.04463 0.83531 1.00000
Fe1 Fe 0.17767 0.82554 0.16526 1.00000
Fe2 Fe 0.17532 0.34989 0.16768 1.00000
Fe3 Fe 0.64794 0.82532 0.16566 1.00000
Fe4 Fe 0.82554 0.17767 0.66526 1.00000
Fe5 Fe 0.82532 0.64794 0.66566 1.00000
Fe6 Fe 0.34989 0.17532 0.66768 1.00000
Fe7 Fe 0.33458 0.66760 0.51461 1.00000
Fe8 Fe 0.66760 0.33458 0.01461 1.00000
O1 O 0.93851 0.32846 0.51491 1.00000
O2 O 0.66641 0.60466 0.53071 1.00000
O3 O 0.39597 0.06427 0.53275 1.00000
O4 O 0.93648 0.60781 0.51700 1.00000
O5 O 0.66793 0.06293 0.53181 1.00000
O6 O 0.39438 0.33365 0.53089 1.00000
O7 O 0.06293 0.66793 0.03181 1.00000
O8 O 0.33365 0.39438 0.03089 1.00000
O9 O 0.60781 0.93648 0.01700 1.00000
O10 O 0.06427 0.39597 0.03275 1.00000
O11 O 0.32846 0.93851 0.01491 1.00000
O12 O 0.60466 0.66641 0.03071 1.00000
O13 O 0.24946 0.74838 0.33934 1.00000
O14 O 0.25190 0.49918 0.34357 1.00000
O15 O 0.50128 0.74689 0.34297 1.00000
O16 O 0.74838 0.24946 0.83934 1.00000
O17 O 0.74689 0.50128 0.84297 1.00000
O18 O 0.49918 0.25190 0.84357 1.00000
O19 O 0.41856 0.58207 0.66690 1.00000
O20 O 0.41617 0.83134 0.66850 1.00000
O21 O 0.16786 0.58361 0.65782 1.00000
O22 O 0.58207 0.41856 0.16690 1.00000
O23 O 0.58361 0.16786 0.15782 1.00000
O24 O 0.83134 0.41617 0.16850 1.00000
O25 O 0.91323 0.09027 0.75943 1.00000
O26 O 0.91121 0.82270 0.75907 1.00000
O27 O 0.17475 0.08938 0.75714 1.00000
O28 O 0.09027 0.91323 0.25943 1.00000
O29 O 0.08938 0.17475 0.25714 1.00000
O30 O 0.82270 0.91121 0.25907 1.00000
