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Ba6Sc2Fe2Ni2O15

Alexandria ALEX

Alex-ID: agm010136690 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Ba6Sc2Fe2Ni2O15
Alex-ID
agm010136690
Elements
5
Sites
27
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
435.41
ų
Cell a
5.8841
Å
Cell b
5.8841
Å
Cell c
14.6062
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Sc2Fe2Ni2O15
Ba
6.00 · 22.2%
Sc
2.00 · 7.4%
Fe
2.00 · 7.4%
Ni
2.00 · 7.4%
O
15.00 · 55.6%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
-2.5612
eV/atom
Corrected total energy
-196.2177
eV
Raw total energy
-175.8893
eV

Electronic Structure

Indirect band gap
0.7225
eV
Direct band gap
0.9385
eV
DOS at Fermi level
-0.1098
Total magnetisation
11.9477
μB

Additional Information

Prototype ID

A2B2C2D6E15_0_spg38

Decomposition

Ba6Sc2Fe4O15 BaNiO3 Ba3Sc2O6 Ba2FeO4 NiO

Computed at

2024-10-15 16:31:46.456490

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: agm010136690).

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 agm010136690
data_agm010136690
_cell_length_a     5.88414
_cell_length_b     5.88414
_cell_length_c     14.60621
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.57279
_cell_volume       435.40972
_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 0.33189 0.66811 0.31086 1.00000
  Ba2 Ba 0.33189 0.66811 0.68914 1.00000
  Ba3 Ba 0.00900 0.99100 0.50000 1.00000
  Ba4 Ba 0.66958 0.33042 0.84677 1.00000
  Ba5 Ba 0.66958 0.33042 0.15323 1.00000
  Ba6 Ba 0.99426 0.00574 0.00000 1.00000
  Sc1 Sc 0.00039 0.99961 0.24221 1.00000
  Sc2 Sc 0.00039 0.99961 0.75779 1.00000
  Fe1 Fe 0.65965 0.34035 0.38398 1.00000
  Fe2 Fe 0.65965 0.34035 0.61602 1.00000
  Ni1 Ni 0.32088 0.67912 0.90766 1.00000
  Ni2 Ni 0.32088 0.67912 0.09234 1.00000
  O1 O 0.33297 0.15267 0.32659 1.00000
  O2 O 0.84076 0.15924 0.35964 1.00000
  O3 O 0.84733 0.66703 0.32659 1.00000
  O4 O 0.33297 0.15267 0.67341 1.00000
  O5 O 0.84076 0.15924 0.64036 1.00000
  O6 O 0.84733 0.66703 0.67341 1.00000
  O7 O 0.15192 0.84808 0.15815 1.00000
  O8 O 0.16724 0.35737 0.16270 1.00000
  O9 O 0.64263 0.83276 0.16270 1.00000
  O10 O 0.15192 0.84808 0.84185 1.00000
  O11 O 0.16724 0.35737 0.83730 1.00000
  O12 O 0.64263 0.83276 0.83730 1.00000
  O13 O 0.57252 0.42748 0.50000 1.00000
  O14 O 0.49099 0.94620 0.00000 1.00000
  O15 O 0.05380 0.50901 0.00000 1.00000
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