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GaFeNiO4

Alexandria ALEX

Alex-ID: agm005237474 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
GaFeNiO4
Alex-ID
agm005237474
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
149.86
ų
Cell a
5.9625
Å
Cell b
5.9625
Å
Cell c
5.9625
Å
α angle
120.25
°
β angle
119.77
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaFeNiO4
Ga
2.00 · 14.3%
Fe
2.00 · 14.3%
Ni
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-1.7346
eV/atom
Corrected total energy
-98.5021
eV
Raw total energy
-83.0897
eV

Electronic Structure

Indirect band gap
1.8027
eV
Direct band gap
1.9396
eV
DOS at Fermi level
0.0000
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

ABCD4_9_spg74

Decomposition

Ga2NiO4 Fe2O3 NiO

Computed at

2023-05-06 18:47:59.985938

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: agm005237474).

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 agm005237474
data_agm005237474
_cell_length_a     5.96250
_cell_length_b     5.96250
_cell_length_c     5.96250
_cell_angle_alpha  120.25154
_cell_angle_beta   119.77345
_cell_angle_gamma  89.97885
_cell_volume       149.85737
_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
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.11917 0.86917 0.25000 1.00000
  Fe2 Fe 0.88083 0.13083 0.75000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  O1 O 0.25227 0.73453 0.98225 1.00000
  O2 O 0.25227 0.27002 0.51775 1.00000
  O3 O 0.24446 0.73563 0.50882 1.00000
  O4 O 0.72681 0.73563 0.99118 1.00000
  O5 O 0.74773 0.26547 0.01775 1.00000
  O6 O 0.74773 0.72998 0.48225 1.00000
  O7 O 0.75554 0.26437 0.49118 1.00000
  O8 O 0.27319 0.26437 0.00882 1.00000
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