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Ba6Sr2Fe4O15

Alexandria ALEX

Alex-ID: agm010168664 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Ba6Sr2Fe4O15
Alex-ID
agm010168664
Elements
4
Sites
27
Space group
Pm (#6)
Crystal system
monoclinic
Volume
493.66
ų
Cell a
15.3364
Å
Cell b
6.0237
Å
Cell c
6.0842
Å
α angle
61.44
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Sr2Fe4O15
Ba
6.00 · 22.2%
Sr
2.00 · 7.4%
Fe
4.00 · 14.8%
O
15.00 · 55.6%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
-2.5218
eV/atom
Corrected total energy
-191.2277
eV
Raw total energy
-169.7614
eV

Electronic Structure

Indirect band gap
0.3495
eV
Direct band gap
0.3803
eV
DOS at Fermi level
1.2629
Total magnetisation
17.9994
μB

Additional Information

Prototype ID

A2B4C6D15_14_spg38

Decomposition

Ba16Fe8O31 Ba12Fe4O19 Ba12Fe8O25 Ba4Sr4Fe4O15

Computed at

2024-11-17 13:19:30.591513

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: agm010168664).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm010168664
data_agm010168664
_cell_length_a     15.33635
_cell_length_b     6.02371
_cell_length_c     6.08424
_cell_angle_alpha  61.43580
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       493.65821
_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 0.31968 0.65024 0.68123 1.00000
  Ba2 Ba 0.68032 0.65024 0.68123 1.00000
  Ba3 Ba 0.50000 0.98426 0.02444 1.00000
  Ba4 Ba 0.84650 0.36070 0.31461 1.00000
  Ba5 Ba 0.15350 0.36070 0.31461 1.00000
  Ba6 Ba 0.00000 0.04125 0.96404 1.00000
  Sr1 Sr 0.25418 0.00666 0.99428 1.00000
  Sr2 Sr 0.74582 0.00666 0.99428 1.00000
  Fe1 Fe 0.39000 0.32118 0.33458 1.00000
  Fe2 Fe 0.61000 0.32118 0.33458 1.00000
  Fe3 Fe 0.90370 0.70724 0.61958 1.00000
  Fe4 Fe 0.09630 0.70724 0.61958 1.00000
  O1 O 0.30491 0.57317 0.15731 1.00000
  O2 O 0.37376 0.21702 0.67910 1.00000
  O3 O 0.36602 0.04519 0.27551 1.00000
  O4 O 0.69509 0.57317 0.15731 1.00000
  O5 O 0.62624 0.21702 0.67910 1.00000
  O6 O 0.63398 0.04519 0.27551 1.00000
  O7 O 0.13538 0.82173 0.28693 1.00000
  O8 O 0.16829 0.89482 0.71051 1.00000
  O9 O 0.15628 0.40081 0.82531 1.00000
  O10 O 0.86462 0.82173 0.28693 1.00000
  O11 O 0.83171 0.89482 0.71051 1.00000
  O12 O 0.84372 0.40081 0.82531 1.00000
  O13 O 0.50000 0.47641 0.17641 1.00000
  O14 O 0.00000 0.51167 0.59687 1.00000
  O15 O 0.00000 0.93764 0.58274 1.00000
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