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HEAS Data Platform · Materials Science Database

Al2NiO4

Alexandria ALEX

Alex-ID: agm005282237 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Al2NiO4
Alex-ID
agm005282237
Elements
3
Sites
70
Space group
Cm (#8)
Crystal system
monoclinic
Volume
670.50
ų
Cell a
5.7582
Å
Cell b
5.7582
Å
Cell c
23.5669
Å
α angle
82.98
°
β angle
82.98
°
γ angle
60.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2NiO4
Al
20.00 · 28.6%
Ni
10.00 · 14.3%
O
40.00 · 57.1%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-2.7092
eV/atom
Corrected total energy
-520.7236
eV
Raw total energy
-470.9920
eV

Electronic Structure

Indirect band gap
2.8850
eV
Direct band gap
2.9651
eV
DOS at Fermi level
0.0000
Total magnetisation
19.9973
μB

Additional Information

Prototype ID

AB2C4_52_spg8

Decomposition

Al2NiO4

Computed at

2023-01-01 22:41:51.129679

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: agm005282237).

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 agm005282237
data_agm005282237
_cell_length_a     5.75823
_cell_length_b     5.75823
_cell_length_c     23.56691
_cell_angle_alpha  82.97699
_cell_angle_beta   82.97699
_cell_angle_gamma  60.08294
_cell_volume       670.49820
_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 0.00171 0.00171 0.00203 1.00000
  Al2 Al 0.29204 0.80127 0.10040 1.00000
  Al3 Al 0.80127 0.29204 0.10040 1.00000
  Al4 Al 0.59394 0.59394 0.20250 1.00000
  Al5 Al 0.52512 0.52512 0.42772 1.00000
  Al6 Al 0.88941 0.39384 0.30082 1.00000
  Al7 Al 0.26394 0.26394 0.17611 1.00000
  Al8 Al 0.39384 0.88941 0.30082 1.00000
  Al9 Al 0.13189 0.13189 0.62618 1.00000
  Al10 Al 0.49785 0.99830 0.49990 1.00000
  Al11 Al 0.86422 0.86422 0.37326 1.00000
  Al12 Al 0.99830 0.49785 0.49990 1.00000
  Al13 Al 0.73859 0.73859 0.82435 1.00000
  Al14 Al 0.10427 0.60423 0.69918 1.00000
  Al15 Al 0.60423 0.10427 0.69918 1.00000
  Al16 Al 0.47050 0.47050 0.57300 1.00000
  Al17 Al 0.70618 0.21016 0.89831 1.00000
  Al18 Al 0.07622 0.07622 0.77269 1.00000
  Al19 Al 0.21016 0.70618 0.89831 1.00000
  Al20 Al 0.67296 0.67296 0.97608 1.00000
  Ni1 Ni 0.32790 0.32790 0.02285 1.00000
  Ni2 Ni 0.91908 0.91908 0.22702 1.00000
  Ni3 Ni 0.80039 0.80039 0.10018 1.00000
  Ni4 Ni 0.19474 0.19474 0.39991 1.00000
  Ni5 Ni 0.39374 0.39374 0.30081 1.00000
  Ni6 Ni 0.80085 0.80085 0.59977 1.00000
  Ni7 Ni 0.99797 0.99797 0.50013 1.00000
  Ni8 Ni 0.20874 0.20874 0.89893 1.00000
  Ni9 Ni 0.40684 0.40684 0.79947 1.00000
  Ni10 Ni 0.60390 0.60390 0.69943 1.00000
  O1 O 0.68614 0.14815 0.04997 1.00000
  O2 O 0.14815 0.68614 0.04997 1.00000
  O3 O 0.96130 0.96130 0.14359 1.00000
  O4 O 0.13359 0.13359 0.05348 1.00000
  O5 O 0.28221 0.73936 0.25132 1.00000
  O6 O 0.45297 0.45297 0.14905 1.00000
  O7 O 0.44506 0.92466 0.15092 1.00000
  O8 O 0.63937 0.63937 0.05397 1.00000
  O9 O 0.73936 0.28221 0.25132 1.00000
  O10 O 0.55039 0.55039 0.35048 1.00000
  O11 O 0.72207 0.72207 0.25442 1.00000
  O12 O 0.92466 0.44506 0.15092 1.00000
  O13 O 0.85476 0.35812 0.45389 1.00000
  O14 O 0.04584 0.04584 0.34555 1.00000
  O15 O 0.23396 0.23396 0.25363 1.00000
  O16 O 0.03093 0.53663 0.34683 1.00000
  O17 O 0.15762 0.15762 0.54794 1.00000
  O18 O 0.35812 0.85476 0.45389 1.00000
  O19 O 0.34226 0.34226 0.45436 1.00000
  O20 O 0.53663 0.03093 0.34683 1.00000
  O21 O 0.65287 0.65287 0.54655 1.00000
  O22 O 0.45961 0.96501 0.65315 1.00000
  O23 O 0.83827 0.83827 0.45239 1.00000
  O24 O 0.63699 0.14162 0.54689 1.00000
  O25 O 0.76438 0.76438 0.74626 1.00000
  O26 O 0.96501 0.45961 0.65315 1.00000
  O27 O 0.14162 0.63699 0.54689 1.00000
  O28 O 0.94950 0.94950 0.65339 1.00000
  O29 O 0.06218 0.57128 0.85211 1.00000
  O30 O 0.25861 0.25861 0.74623 1.00000
  O31 O 0.24309 0.74737 0.74649 1.00000
  O32 O 0.44405 0.44405 0.65208 1.00000
  O33 O 0.37427 0.37427 0.93889 1.00000
  O34 O 0.57128 0.06218 0.85211 1.00000
  O35 O 0.55922 0.55922 0.85241 1.00000
  O36 O 0.74737 0.24309 0.74649 1.00000
  O37 O 0.86305 0.86305 0.94935 1.00000
  O38 O 0.85559 0.33337 0.95043 1.00000
  O39 O 0.04778 0.04778 0.85230 1.00000
  O40 O 0.33337 0.85559 0.95043 1.00000
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