Ba5SrAl2(FeO4)4

Alexandria ALEX

Alex-ID: agm010908623 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula

Ba5SrAl2(FeO4)4

Alex-ID

agm010908623

Elements

Sites

Space group

Pm (#6)

Crystal system

monoclinic

Volume

408.31

Å³

Cell a

12.8627

Cell b

5.5847

Cell c

5.6841

α angle

90.02

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba5SrAl2(FeO4)4

5.00 · 17.9%

1.00 · 3.6%

2.00 · 7.1%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0541

eV/atom

Formation energy

-2.6263

eV/atom

Corrected total energy

-205.5137

Raw total energy

-183.3451

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0037

DOS at Fermi level

14.3098

Total magnetisation

19.4401

μB

Additional Information

Prototype ID

AB2C4D5E16_7_spg6

Decomposition

BaAl2O4 Ba8Fe8O21 Sr2FeO4 Ba3SrO8 Ba2FeO4

Computed at

2024-11-17 13:39:25.122406

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: agm010908623).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010908623
data_agm010908623
_cell_length_a     12.86266
_cell_length_b     5.58466
_cell_length_c     5.68408
_cell_angle_alpha  90.01535
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       408.30787
_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 0.82366 0.97604 0.24715 1.00000
  Ba2 Ba 0.17634 0.97604 0.24715 1.00000
  Ba3 Ba 0.17654 0.47612 0.75279 1.00000
  Ba4 Ba 0.82346 0.47612 0.75279 1.00000
  Ba5 Ba 0.50000 0.97675 0.24844 1.00000
  Sr1 Sr 0.50000 0.47721 0.74889 1.00000
  Al1 Al 0.00000 0.46325 0.31898 1.00000
  Al2 Al 0.00000 0.96343 0.68113 1.00000
  Fe1 Fe 0.65170 0.47681 0.25014 1.00000
  Fe2 Fe 0.34830 0.47681 0.25014 1.00000
  Fe3 Fe 0.34831 0.97702 0.74948 1.00000
  Fe4 Fe 0.65169 0.97702 0.74948 1.00000
  O1 O 0.00000 0.17606 0.44956 1.00000
  O2 O 0.00000 0.67673 0.54965 1.00000
  O3 O 0.66212 0.22760 0.99924 1.00000
  O4 O 0.33788 0.22760 0.99924 1.00000
  O5 O 0.33834 0.72234 0.99541 1.00000
  O6 O 0.66166 0.72234 0.99541 1.00000
  O7 O 0.87438 0.48896 0.19457 1.00000
  O8 O 0.12562 0.48896 0.19457 1.00000
  O9 O 0.12547 0.98886 0.80616 1.00000
  O10 O 0.87453 0.98886 0.80616 1.00000
  O11 O 0.50000 0.47668 0.26914 1.00000
  O12 O 0.50000 0.97784 0.73981 1.00000
  O13 O 0.67023 0.22800 0.50145 1.00000
  O14 O 0.32977 0.22800 0.50145 1.00000
  O15 O 0.32987 0.72593 0.50083 1.00000
  O16 O 0.67013 0.72593 0.50083 1.00000

Get direct link