BaSr3Fe2(Si2O7)2

Alexandria ALEX

Alex-ID: agm010844458 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

BaSr3Fe2(Si2O7)2

Alex-ID

agm010844458

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

358.44

Å³

Cell a

8.2670

Cell b

8.2670

Cell c

5.2460

α angle

89.45

β angle

89.45

γ angle

88.95

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BaSr3Fe2(Si2O7)2

1.00 · 4.2%

3.00 · 12.5%

2.00 · 8.3%

4.00 · 16.7%

14.00 · 58.3%

Energy & Stability

Energy above hull

0.0006

eV/atom

Formation energy

-3.1573

eV/atom

Corrected total energy

-190.7981

Raw total energy

-175.5000

Electronic Structure

Indirect band gap

2.8314

Direct band gap

2.8314

DOS at Fermi level

0.0000

Total magnetisation

8.0000

μB

Additional Information

Prototype ID

AB2C3D4E14_14_spg1

Decomposition

Sr2FeSi2O7 Ba2FeSi2O7

Computed at

2024-04-09 13:53:16.972092

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: agm010844458).

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 agm010844458
data_agm010844458
_cell_length_a     8.26704
_cell_length_b     8.26704
_cell_length_c     5.24604
_cell_angle_alpha  89.45021
_cell_angle_beta   89.45021
_cell_angle_gamma  88.94884
_cell_volume       358.44250
_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 0.33396 0.33396 0.48674 1.00000
  Sr1 Sr 0.16637 0.83396 0.50826 1.00000
  Sr2 Sr 0.66953 0.66953 0.49930 1.00000
  Sr3 Sr 0.83396 0.16637 0.50826 1.00000
  Fe1 Fe 0.50221 0.99886 0.99614 1.00000
  Fe2 Fe 0.99886 0.50221 0.99614 1.00000
  Si1 Si 0.12819 0.12819 0.04324 1.00000
  Si2 Si 0.36683 0.64368 0.95053 1.00000
  Si3 Si 0.86090 0.86090 0.05773 1.00000
  Si4 Si 0.64368 0.36683 0.95053 1.00000
  O1 O 0.50436 0.50436 0.85059 1.00000
  O2 O 0.99521 0.99521 0.16440 1.00000
  O3 O 0.12572 0.12572 0.73467 1.00000
  O4 O 0.36434 0.64979 0.25862 1.00000
  O5 O 0.85849 0.85849 0.74924 1.00000
  O6 O 0.64979 0.36434 0.25862 1.00000
  O7 O 0.29827 0.07034 0.17903 1.00000
  O8 O 0.19784 0.58789 0.81516 1.00000
  O9 O 0.69257 0.91961 0.20269 1.00000
  O10 O 0.80788 0.42372 0.79662 1.00000
  O11 O 0.58789 0.19784 0.81516 1.00000
  O12 O 0.91961 0.69257 0.20269 1.00000
  O13 O 0.42372 0.80788 0.79662 1.00000
  O14 O 0.07034 0.29827 0.17903 1.00000

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