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InFeNiO4

Alexandria ALEX

Alex-ID: agm064972883 · Space group: Imma (#74)

Basic Information

Formula
InFeNiO4
Alex-ID
agm064972883
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
163.98
ų
Cell a
6.1121
Å
Cell b
6.1121
Å
Cell c
6.1121
Å
α angle
118.65
°
β angle
119.20
°
γ angle
91.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InFeNiO4
In
2.00 · 14.3%
Fe
2.00 · 14.3%
Ni
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1205
eV/atom
Formation energy
-1.4949
eV/atom
Corrected total energy
-94.6263
eV
Raw total energy
-79.2140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1860
eV
DOS at Fermi level
1.0441
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCD4_9_spg74

Decomposition

Fe2O3 In2O3 NiO

Computed at

2024-12-11 15:49:11

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: agm064972883).

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 agm064972883
data_agm064972883
_cell_length_a     6.11211
_cell_length_b     6.11211
_cell_length_c     6.11211
_cell_angle_alpha  118.64855
_cell_angle_beta   119.20470
_cell_angle_gamma  91.87007
_cell_volume       163.97799
_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
  In1 In 0.63518 0.88518 0.75000 1.00000
  In2 In 0.36482 0.11482 0.25000 1.00000
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
  O1 O 0.77068 0.74503 0.02565 1.00000
  O2 O 0.78062 0.25497 0.52565 1.00000
  O3 O 0.21938 0.74503 0.47435 1.00000
  O4 O 0.22932 0.25497 0.97435 1.00000
  O5 O 0.77283 0.74615 0.47332 1.00000
  O6 O 0.77283 0.29950 0.02668 1.00000
  O7 O 0.22717 0.70050 0.97332 1.00000
  O8 O 0.22717 0.25385 0.52668 1.00000
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