Ba5Sm5(Fe5O13)2

Alexandria ALEX

Alex-ID: agm018528872 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Ba5Sm5(Fe5O13)2

Alex-ID

agm018528872

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

624.88

Å³

Cell a

8.7538

Cell b

8.9248

Cell c

8.9840

α angle

90.48

β angle

101.64

γ angle

113.98

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba5Sm5(Fe5O13)2

5.00 · 10.9%

10.00 · 21.7%

26.00 · 56.5%

Energy & Stability

Energy above hull

0.0268

eV/atom

Formation energy

-2.6380

eV/atom

Corrected total energy

-368.1186

Raw total energy

-322.5290

Electronic Structure

Indirect band gap

0.3937

Direct band gap

0.3937

DOS at Fermi level

0.2484

Total magnetisation

47.0118

μB

Additional Information

Prototype ID

A5B5C10D26_0_spg2

Decomposition

Ba6Sm2Fe4O15 Ba(FeO2)2 SmFeO3 FeO

Computed at

2024-10-09 17:47:47.960700

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: agm018528872).

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 agm018528872
data_agm018528872
_cell_length_a     8.75375
_cell_length_b     8.92476
_cell_length_c     8.98403
_cell_angle_alpha  90.47727
_cell_angle_beta   101.63966
_cell_angle_gamma  113.98337
_cell_volume       624.88488
_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 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.99894 0.39988 0.20209 1.00000
  Ba3 Ba 0.99211 0.80039 0.39743 1.00000
  Ba4 Ba 0.00789 0.19961 0.60257 1.00000
  Ba5 Ba 0.00106 0.60012 0.79791 1.00000
  Sm1 Sm 0.50060 0.78741 0.90679 1.00000
  Sm2 Sm 0.49940 0.21259 0.09321 1.00000
  Sm3 Sm 0.50002 0.59578 0.28794 1.00000
  Sm4 Sm 0.50000 0.00000 0.50000 1.00000
  Sm5 Sm 0.49998 0.40422 0.71206 1.00000
  Fe1 Fe 0.24842 0.80347 0.15195 1.00000
  Fe2 Fe 0.25398 0.20291 0.35504 1.00000
  Fe3 Fe 0.25988 0.60496 0.54818 1.00000
  Fe4 Fe 0.26205 0.99646 0.75181 1.00000
  Fe5 Fe 0.25813 0.40089 0.95144 1.00000
  Fe6 Fe 0.73795 0.00354 0.24819 1.00000
  Fe7 Fe 0.74012 0.39504 0.45182 1.00000
  Fe8 Fe 0.74602 0.79709 0.64496 1.00000
  Fe9 Fe 0.75158 0.19653 0.84805 1.00000
  Fe10 Fe 0.74187 0.59911 0.04856 1.00000
  O1 O 0.31708 0.92048 0.97664 1.00000
  O2 O 0.29373 0.31232 0.16568 1.00000
  O3 O 0.30487 0.72646 0.35659 1.00000
  O4 O 0.32136 0.13647 0.55773 1.00000
  O5 O 0.28800 0.51422 0.75170 1.00000
  O6 O 0.68292 0.07952 0.02336 1.00000
  O7 O 0.71200 0.48578 0.24830 1.00000
  O8 O 0.67864 0.86353 0.44227 1.00000
  O9 O 0.69513 0.27354 0.64341 1.00000
  O10 O 0.70627 0.68768 0.83432 1.00000
  O11 O 0.30368 0.02264 0.26261 1.00000
  O12 O 0.31652 0.42900 0.45855 1.00000
  O13 O 0.32369 0.82419 0.66563 1.00000
  O14 O 0.28958 0.20796 0.85748 1.00000
  O15 O 0.28902 0.62074 0.06381 1.00000
  O16 O 0.67631 0.17581 0.33437 1.00000
  O17 O 0.68348 0.57100 0.54145 1.00000
  O18 O 0.69632 0.97736 0.73739 1.00000
  O19 O 0.71098 0.37926 0.93619 1.00000
  O20 O 0.71042 0.79204 0.14252 1.00000
  O21 O 0.99807 0.70385 0.09854 1.00000
  O22 O 0.00906 0.10893 0.31133 1.00000
  O23 O 0.00000 0.50000 0.50000 1.00000
  O24 O 0.99094 0.89107 0.68867 1.00000
  O25 O 0.00193 0.29615 0.90146 1.00000
  O26 O 0.50000 0.50000 0.00000 1.00000

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