Navigation

HEAS Data Platform · Materials Science Database

BaIn2Fe2(NiO4)3

Alexandria ALEX

Alex-ID: agm010735798 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
BaIn2Fe2(NiO4)3
Alex-ID
agm010735798
Elements
5
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
230.33
ų
Cell a
6.6229
Å
Cell b
6.6229
Å
Cell c
7.6950
Å
α angle
55.70
°
β angle
55.70
°
γ angle
71.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaIn2Fe2(NiO4)3
Ba
1.00 · 5.0%
In
2.00 · 10.0%
Fe
2.00 · 10.0%
Ni
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1521
eV/atom
Formation energy
-1.4539
eV/atom
Corrected total energy
-130.3150
eV
Raw total energy
-109.9295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
8.6061
Total magnetisation
11.9107
μB

Additional Information

Prototype ID

AB2C2D3E12_13_spg12

Decomposition

Ba(FeO2)2 BaO10 Fe2O3 In2O3 NiO

Computed at

2024-07-11 15:02:51.554258

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: agm010735798).

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 agm010735798
data_agm010735798
_cell_length_a     6.62287
_cell_length_b     6.62287
_cell_length_c     7.69502
_cell_angle_alpha  55.69913
_cell_angle_beta   55.69913
_cell_angle_gamma  71.62219
_cell_volume       230.33211
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.50000 0.00000 1.00000
  In2 In 0.50000 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
  O1 O 0.33843 0.33843 0.84327 1.00000
  O2 O 0.66157 0.66157 0.15673 1.00000
  O3 O 0.68839 0.68839 0.47587 1.00000
  O4 O 0.31161 0.31161 0.52413 1.00000
  O5 O 0.15121 0.50735 0.18756 1.00000
  O6 O 0.84879 0.49265 0.81244 1.00000
  O7 O 0.50735 0.15121 0.18756 1.00000
  O8 O 0.49265 0.84879 0.81244 1.00000
  O9 O 0.84108 0.18325 0.66524 1.00000
  O10 O 0.15892 0.81675 0.33476 1.00000
  O11 O 0.81675 0.15892 0.33476 1.00000
  O12 O 0.18325 0.84108 0.66524 1.00000
Get direct link