Ba2MgAl2(Fe4O7)2

Alexandria ALEX

Alex-ID: agm005279207 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ba2MgAl2(Fe4O7)2

Alex-ID

agm005279207

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

339.98

Å³

Cell a

6.1198

Cell b

6.2173

Cell c

10.2900

α angle

92.97

β angle

93.48

γ angle

119.10

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba2MgAl2(Fe4O7)2

2.00 · 7.4%

1.00 · 3.7%

2.00 · 7.4%

8.00 · 29.6%

14.00 · 51.9%

Energy & Stability

Energy above hull

0.1901

eV/atom

Formation energy

-2.1377

eV/atom

Corrected total energy

-207.7643

Raw total energy

-176.0682

Electronic Structure

Indirect band gap

1.3949

Direct band gap

1.5701

DOS at Fermi level

-0.0003

Total magnetisation

32.0402

μB

Additional Information

Prototype ID

AB2C2D8E14_10_spg1

Decomposition

BaFeO2 Ba3Al4O9 MgFe3O4 FeO

Computed at

2023-05-11 02:49:31.751645

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: agm005279207).

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 agm005279207
data_agm005279207
_cell_length_a     6.11975
_cell_length_b     6.21735
_cell_length_c     10.29001
_cell_angle_alpha  92.97345
_cell_angle_beta   93.48459
_cell_angle_gamma  119.09800
_cell_volume       339.98243
_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 0.33300 0.72648 0.44990 1.00000
  Ba2 Ba 0.61042 0.32791 0.03295 1.00000
  Mg1 Mg 0.21835 0.29981 0.63760 1.00000
  Al1 Al 0.30739 0.66242 0.11868 1.00000
  Al2 Al 0.70594 0.31513 0.60813 1.00000
  Fe1 Fe 0.66912 0.81365 0.82290 1.00000
  Fe2 Fe 0.81609 0.21318 0.31954 1.00000
  Fe3 Fe 0.83796 0.70945 0.29238 1.00000
  Fe4 Fe 0.00882 0.34174 0.85295 1.00000
  Fe5 Fe 0.24735 0.87130 0.80321 1.00000
  Fe6 Fe 0.37407 0.23606 0.33440 1.00000
  Fe7 Fe 0.86470 0.82207 0.57388 1.00000
  Fe8 Fe 0.99649 0.97782 0.05851 1.00000
  O1 O 0.60567 0.77894 0.00497 1.00000
  O2 O 0.82976 0.11762 0.51864 1.00000
  O3 O 0.80804 0.52320 0.46136 1.00000
  O4 O 0.16446 0.33855 0.01824 1.00000
  O5 O 0.13298 0.76062 0.98353 1.00000
  O6 O 0.36242 0.14181 0.52009 1.00000
  O7 O 0.01005 0.04720 0.25363 1.00000
  O8 O 0.03610 0.03367 0.75405 1.00000
  O9 O 0.06299 0.52284 0.69128 1.00000
  O10 O 0.47426 0.54530 0.24334 1.00000
  O11 O 0.47294 0.99699 0.22465 1.00000
  O12 O 0.61535 0.12660 0.76803 1.00000
  O13 O 0.02436 0.54216 0.22434 1.00000
  O14 O 0.58804 0.55125 0.67957 1.00000

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