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Ba5SrFe2(O4F)2

Alexandria ALEX

Alex-ID: agm010791233 · Space group: Fmm2 (#42)

Basic Information

Formula
Ba5SrFe2(O4F)2
Alex-ID
agm010791233
Elements
5
Sites
18
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
313.66
ų
Cell a
7.8665
Å
Cell b
7.8445
Å
Cell c
7.2648
Å
α angle
62.61
°
β angle
62.30
°
γ angle
55.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5SrFe2(O4F)2
Ba
5.00 · 27.8%
Sr
1.00 · 5.6%
Fe
2.00 · 11.1%
O
8.00 · 44.4%
F
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-2.9027
eV/atom
Corrected total energy
-122.9841
eV
Raw total energy
-111.8998
eV

Electronic Structure

Indirect band gap
2.5710
eV
Direct band gap
2.7068
eV
DOS at Fermi level
0.0000
Total magnetisation
9.9918
μB

Additional Information

Prototype ID

AB2C2D5E8_9_spg42

Decomposition

Ba3Sr9Fe4(O4F)4 Ba3FeO4F

Computed at

2025-01-29 02:13:01

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: agm010791233).

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 agm010791233
data_agm010791233
_cell_length_a     7.86646
_cell_length_b     7.84453
_cell_length_c     7.26483
_cell_angle_alpha  62.61107
_cell_angle_beta   62.30443
_cell_angle_gamma  55.08450
_cell_volume       313.65509
_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 0.24189 0.25811 0.25811 1.00000
  Ba2 Ba 0.74189 0.75811 0.75811 1.00000
  Ba3 Ba 0.83630 0.16370 0.16370 1.00000
  Ba4 Ba 0.66650 0.33350 0.66824 1.00000
  Ba5 Ba 0.33176 0.66824 0.33350 1.00000
  Sr1 Sr 0.17280 0.82720 0.82720 1.00000
  Fe1 Fe 0.24925 0.25140 0.75075 1.00000
  Fe2 Fe 0.74860 0.75075 0.25140 1.00000
  O1 O 0.78779 0.50418 0.21221 1.00000
  O2 O 0.49973 0.79487 0.50027 1.00000
  O3 O 0.29357 0.99823 0.98773 1.00000
  O4 O 0.01227 0.27953 0.70643 1.00000
  O5 O 0.20513 0.50027 0.79487 1.00000
  O6 O 0.49582 0.21221 0.50418 1.00000
  O7 O 0.72047 0.98773 0.99823 1.00000
  O8 O 0.00177 0.70643 0.27953 1.00000
  F1 F 0.00497 0.99503 0.50831 1.00000
  F2 F 0.49169 0.50831 0.99503 1.00000
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