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HEAS Data Platform · Materials Science Database

Ba3Fe3O8

Alexandria ALEX

Alex-ID: agm005254265 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
Ba3Fe3O8
Alex-ID
agm005254265
Elements
3
Sites
56
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
843.53
ų
Cell a
5.7239
Å
Cell b
11.4581
Å
Cell c
14.0799
Å
α angle
114.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Fe3O8
Ba
12.00 · 21.4%
Fe
12.00 · 21.4%
O
32.00 · 57.1%

Energy & Stability

Energy above hull
0.0369
eV/atom
Formation energy
-2.3328
eV/atom
Corrected total energy
-413.9221
eV
Raw total energy
-358.6528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
14.9117
Total magnetisation
56.6939
μB

Additional Information

Prototype ID

A3B3C8_215_spg51

Decomposition

Ba8Fe8O21 BaO4 Ba(FeO2)2

Computed at

2024-10-09 17:12:03

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: agm005254265).

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 agm005254265
data_agm005254265
_cell_length_a     5.72388
_cell_length_b     11.45812
_cell_length_c     14.07989
_cell_angle_alpha  114.01004
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       843.52878
_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 0.75000 0.37482 1.00000 1.00000
  Ba2 Ba 0.25000 0.62518 0.00000 1.00000
  Ba3 Ba 0.75000 0.87484 1.00000 1.00000
  Ba4 Ba 0.25000 0.12516 0.00000 1.00000
  Ba5 Ba 0.75000 0.71398 0.68355 1.00000
  Ba6 Ba 0.25000 0.96957 0.68355 1.00000
  Ba7 Ba 0.25000 0.28602 0.31645 1.00000
  Ba8 Ba 0.75000 0.03043 0.31645 1.00000
  Ba9 Ba 0.75000 0.21383 0.68340 1.00000
  Ba10 Ba 0.25000 0.46957 0.68340 1.00000
  Ba11 Ba 0.25000 0.78617 0.31660 1.00000
  Ba12 Ba 0.75000 0.53043 0.31660 1.00000
  Fe1 Fe 0.75000 0.39687 0.49985 1.00000
  Fe2 Fe 0.25000 0.10298 0.49985 1.00000
  Fe3 Fe 0.25000 0.60313 0.50015 1.00000
  Fe4 Fe 0.75000 0.89702 0.50015 1.00000
  Fe5 Fe 0.75000 0.19990 0.15211 1.00000
  Fe6 Fe 0.25000 0.95221 0.15211 1.00000
  Fe7 Fe 0.25000 0.80010 0.84789 1.00000
  Fe8 Fe 0.75000 0.04779 0.84789 1.00000
  Fe9 Fe 0.75000 0.69984 0.15209 1.00000
  Fe10 Fe 0.25000 0.45225 0.15209 1.00000
  Fe11 Fe 0.25000 0.30016 0.84791 1.00000
  Fe12 Fe 0.75000 0.54775 0.84791 1.00000
  O1 O 0.75000 0.12815 0.00000 1.00000
  O2 O 0.25000 0.87185 1.00000 1.00000
  O3 O 0.75000 0.62800 1.00000 1.00000
  O4 O 0.25000 0.37200 0.00000 1.00000
  O5 O 0.75000 0.41331 0.63374 1.00000
  O6 O 0.25000 0.22043 0.63374 1.00000
  O7 O 0.25000 0.58669 0.36626 1.00000
  O8 O 0.75000 0.77957 0.36626 1.00000
  O9 O 0.75000 0.91395 0.63422 1.00000
  O10 O 0.25000 0.72027 0.63422 1.00000
  O11 O 0.25000 0.08605 0.36578 1.00000
  O12 O 0.75000 0.27973 0.36578 1.00000
  O13 O 0.50000 0.00000 0.50000 1.00000
  O14 O 0.50000 0.50000 0.50000 1.00000
  O15 O 0.00000 0.00000 0.50000 1.00000
  O16 O 0.00000 0.50000 0.50000 1.00000
  O17 O 0.50000 0.41648 0.83297 1.00000
  O18 O 0.00000 0.41648 0.83297 1.00000
  O19 O 0.50000 0.58352 0.16703 1.00000
  O20 O 0.00000 0.58352 0.16703 1.00000
  O21 O 0.50000 0.91655 0.83311 1.00000
  O22 O 0.00000 0.91655 0.83311 1.00000
  O23 O 0.50000 0.08345 0.16689 1.00000
  O24 O 0.00000 0.08345 0.16689 1.00000
  O25 O 0.50004 0.83604 0.17215 1.00000
  O26 O 0.49996 0.33611 0.17215 1.00000
  O27 O 0.99996 0.83604 0.17215 1.00000
  O28 O 0.00004 0.33611 0.17215 1.00000
  O29 O 0.49996 0.16396 0.82785 1.00000
  O30 O 0.50004 0.66389 0.82785 1.00000
  O31 O 0.00004 0.16396 0.82785 1.00000
  O32 O 0.99996 0.66389 0.82785 1.00000
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