KBa5ScFe5(SiO3)12

Alexandria ALEX

Alex-ID: agm010349330 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula

KBa5ScFe5(SiO3)12

Alex-ID

agm010349330

Elements

Sites

Space group

C2 (#5)

Crystal system

monoclinic

Volume

770.82

Å³

Cell a

7.0001

Cell b

7.0001

Cell c

16.1792

α angle

80.43

β angle

80.43

γ angle

87.59

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KBa5ScFe5(SiO3)12

1.00 · 1.7%

5.00 · 8.3%

1.00 · 1.7%

5.00 · 8.3%

12.00 · 20.0%

36.00 · 60.0%

Energy & Stability

Energy above hull

0.1249

eV/atom

Formation energy

-2.9670

eV/atom

Corrected total energy

-480.9510

Raw total energy

-442.0035

Electronic Structure

Indirect band gap

2.9076

Direct band gap

2.9076

DOS at Fermi level

0.0000

Total magnetisation

-6.0007

μB

Additional Information

Prototype ID

ABC5D5E12F36_0_spg5

Decomposition

BaSc2Si3O10 K2Fe(Si2O5)2 BaFeSi3O8 Ba2FeSi2O7 Fe2SiO4

Computed at

2024-05-31 22:22:51.396764

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: agm010349330).

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 agm010349330
data_agm010349330
_cell_length_a     7.00009
_cell_length_b     7.00009
_cell_length_c     16.17919
_cell_angle_alpha  80.43306
_cell_angle_beta   80.43306
_cell_angle_gamma  87.58810
_cell_volume       770.81709
_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
  K1 K 0.69311 0.30689 0.50000 1.00000
  Ba1 Ba 0.30396 0.69129 0.32880 1.00000
  Ba2 Ba 0.69699 0.30157 0.16756 1.00000
  Ba3 Ba 0.30416 0.69584 0.00000 1.00000
  Ba4 Ba 0.69843 0.30301 0.83244 1.00000
  Ba5 Ba 0.30871 0.69604 0.67120 1.00000
  Sc1 Sc 0.09246 0.90754 0.50000 1.00000
  Fe1 Fe 0.89877 0.09850 0.33526 1.00000
  Fe2 Fe 0.09520 0.89952 0.16747 1.00000
  Fe3 Fe 0.90649 0.09351 0.00000 1.00000
  Fe4 Fe 0.10048 0.90480 0.83253 1.00000
  Fe5 Fe 0.90150 0.10123 0.66474 1.00000
  Si1 Si 0.80450 0.63026 0.31825 1.00000
  Si2 Si 0.36770 0.19311 0.35141 1.00000
  Si3 Si 0.63404 0.80603 0.14926 1.00000
  Si4 Si 0.19077 0.36427 0.18498 1.00000
  Si5 Si 0.80897 0.63270 0.98252 1.00000
  Si6 Si 0.36730 0.19103 0.01748 1.00000
  Si7 Si 0.63573 0.80923 0.81502 1.00000
  Si8 Si 0.19397 0.36596 0.85074 1.00000
  Si9 Si 0.80689 0.63230 0.64859 1.00000
  Si10 Si 0.36974 0.19550 0.68175 1.00000
  Si11 Si 0.62835 0.80556 0.48238 1.00000
  Si12 Si 0.19444 0.37165 0.51762 1.00000
  O1 O 0.64274 0.67219 0.40474 1.00000
  O2 O 0.88575 0.41277 0.33812 1.00000
  O3 O 0.95324 0.81157 0.29623 1.00000
  O4 O 0.18644 0.04217 0.37463 1.00000
  O5 O 0.58316 0.10916 0.32863 1.00000
  O6 O 0.67088 0.64878 0.23827 1.00000
  O7 O 0.32887 0.34653 0.26207 1.00000
  O8 O 0.41349 0.88232 0.17033 1.00000
  O9 O 0.81177 0.95682 0.12809 1.00000
  O10 O 0.04017 0.18551 0.20827 1.00000
  O11 O 0.11833 0.58580 0.16279 1.00000
  O12 O 0.65117 0.66946 0.07147 1.00000
  O13 O 0.34765 0.32632 0.09593 1.00000
  O14 O 0.88663 0.41321 0.00479 1.00000
  O15 O 0.95725 0.81360 0.96100 1.00000
  O16 O 0.18640 0.04275 0.03900 1.00000
  O17 O 0.58679 0.11337 0.99521 1.00000
  O18 O 0.67368 0.65235 0.90407 1.00000
  O19 O 0.33054 0.34883 0.92853 1.00000
  O20 O 0.41420 0.88167 0.83721 1.00000
  O21 O 0.81449 0.95983 0.79173 1.00000
  O22 O 0.04318 0.18823 0.87191 1.00000
  O23 O 0.11768 0.58651 0.82967 1.00000
  O24 O 0.65347 0.67113 0.73793 1.00000
  O25 O 0.35122 0.32912 0.76173 1.00000
  O26 O 0.89084 0.41684 0.67137 1.00000
  O27 O 0.95783 0.81356 0.62537 1.00000
  O28 O 0.18843 0.04676 0.70377 1.00000
  O29 O 0.58723 0.11425 0.66188 1.00000
  O30 O 0.66741 0.65539 0.57245 1.00000
  O31 O 0.32781 0.35726 0.59526 1.00000
  O32 O 0.40477 0.88122 0.50459 1.00000
  O33 O 0.81292 0.95257 0.46032 1.00000
  O34 O 0.04743 0.18708 0.53968 1.00000
  O35 O 0.11878 0.59523 0.49541 1.00000
  O36 O 0.34461 0.33259 0.42755 1.00000

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