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HEAS Data Platform · Materials Science Database

BaZn3InFeO7

Alexandria ALEX

Alex-ID: agm010957727 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
BaZn3InFeO7
Alex-ID
agm010957727
Elements
5
Sites
26
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
361.86
ų
Cell a
6.3735
Å
Cell b
6.3735
Å
Cell c
10.2863
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaZn3InFeO7
Ba
2.00 · 7.7%
Zn
6.00 · 23.1%
In
2.00 · 7.7%
Fe
2.00 · 7.7%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-2.0423
eV/atom
Corrected total energy
-156.4940
eV
Raw total energy
-141.1959
eV

Electronic Structure

Indirect band gap
1.5310
eV
Direct band gap
1.5310
eV
DOS at Fermi level
-0.0001
Total magnetisation
9.9444
μB

Additional Information

Prototype ID

ABCD3E7_6_spg186

Decomposition

Ba6In2Fe4O15 Ba(FeO2)2 ZnO In2O3

Computed at

2025-02-28 04:01:31

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: agm010957727).

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 agm010957727
data_agm010957727
_cell_length_a     6.37348
_cell_length_b     6.37348
_cell_length_c     10.28629
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       361.86231
_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 0.66667 0.33333 0.97858 1.00000
  Ba2 Ba 0.33333 0.66667 0.47858 1.00000
  Zn1 Zn 0.17252 0.82748 0.81043 1.00000
  Zn2 Zn 0.65496 0.82748 0.81043 1.00000
  Zn3 Zn 0.17252 0.34504 0.81043 1.00000
  Zn4 Zn 0.82748 0.17252 0.31043 1.00000
  Zn5 Zn 0.34504 0.17252 0.31043 1.00000
  Zn6 Zn 0.82748 0.65496 0.31043 1.00000
  In1 In 0.66667 0.33333 0.62758 1.00000
  In2 In 0.33333 0.66667 0.12758 1.00000
  Fe1 Fe 0.00000 0.00000 0.06358 1.00000
  Fe2 Fe 0.00000 0.00000 0.56358 1.00000
  O1 O 0.50876 0.49124 0.75614 1.00000
  O2 O 0.98249 0.49124 0.75614 1.00000
  O3 O 0.50876 0.01751 0.75614 1.00000
  O4 O 0.49124 0.50876 0.25614 1.00000
  O5 O 0.01751 0.50876 0.25614 1.00000
  O6 O 0.49124 0.98249 0.25614 1.00000
  O7 O 0.00000 0.00000 0.24979 1.00000
  O8 O 0.00000 0.00000 0.74979 1.00000
  O9 O 0.16435 0.83565 0.00601 1.00000
  O10 O 0.67130 0.83565 0.00601 1.00000
  O11 O 0.16435 0.32870 0.00601 1.00000
  O12 O 0.83565 0.16435 0.50601 1.00000
  O13 O 0.32870 0.16435 0.50601 1.00000
  O14 O 0.83565 0.67130 0.50601 1.00000
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