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HEAS Data Platform · Materials Science Database

Al2NiO4

Alexandria ALEX

Alex-ID: agm005235580 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Al2NiO4
Alex-ID
agm005235580
Elements
3
Sites
28
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
266.69
ų
Cell a
5.6732
Å
Cell b
5.7825
Å
Cell c
8.1296
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2NiO4
Al
8.00 · 28.6%
Ni
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.7189
eV/atom
Corrected total energy
-208.5597
eV
Raw total energy
-188.6671
eV

Electronic Structure

Indirect band gap
3.4732
eV
Direct band gap
3.4732
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C4_14_spg62

Decomposition

Al2NiO4

Computed at

2022-12-13 01:12:58.221563

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: agm005235580).

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 agm005235580
data_agm005235580
_cell_length_a     5.67318
_cell_length_b     5.78250
_cell_length_c     8.12962
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       266.69368
_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
  Al1 Al 1.00000 0.25000 0.13328 1.00000
  Al2 Al 0.50000 0.75000 0.63328 1.00000
  Al3 Al 0.00000 0.75000 0.86672 1.00000
  Al4 Al 0.50000 0.25000 0.36672 1.00000
  Al5 Al 0.00000 0.50000 0.50000 1.00000
  Al6 Al 0.50000 0.00000 0.00000 1.00000
  Al7 Al 0.00000 0.00000 0.50000 1.00000
  Al8 Al 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.25000 0.25000 0.75000 1.00000
  Ni2 Ni 0.75000 0.25000 0.75000 1.00000
  Ni3 Ni 0.75000 0.75000 0.25000 1.00000
  Ni4 Ni 0.25000 0.75000 0.25000 1.00000
  O1 O 1.00000 0.49777 0.26612 1.00000
  O2 O 0.50000 0.99777 0.76612 1.00000
  O3 O 0.00000 0.00223 0.26612 1.00000
  O4 O 0.50000 0.50223 0.76612 1.00000
  O5 O 1.00000 0.99777 0.73388 1.00000
  O6 O 0.50000 0.49777 0.23388 1.00000
  O7 O 0.00000 0.50223 0.73388 1.00000
  O8 O 0.50000 0.00223 0.23388 1.00000
  O9 O 0.23498 0.75000 0.50400 1.00000
  O10 O 0.73498 0.25000 0.00400 1.00000
  O11 O 0.76502 0.75000 0.50400 1.00000
  O12 O 0.26502 0.25000 0.00400 1.00000
  O13 O 0.23498 0.25000 0.49600 1.00000
  O14 O 0.73498 0.75000 0.99600 1.00000
  O15 O 0.76502 0.25000 0.49600 1.00000
  O16 O 0.26502 0.75000 0.99600 1.00000
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