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HEAS Data Platform · Materials Science Database

Ba2AlNi3O8

Alexandria ALEX

Alex-ID: agm005267784 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ba2AlNi3O8
Alex-ID
agm005267784
Elements
4
Sites
14
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
171.13
ų
Cell a
3.8079
Å
Cell b
3.8079
Å
Cell c
11.8015
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2AlNi3O8
Ba
2.00 · 14.3%
Al
1.00 · 7.1%
Ni
3.00 · 21.4%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.3338
eV/atom
Formation energy
-1.6416
eV/atom
Corrected total energy
-87.5905
eV
Raw total energy
-75.4801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
6.9451
Total magnetisation
2.9537
μB

Additional Information

Prototype ID

AB2C3D8_16_spg123

Decomposition

BaNiO3 BaAl2O4 NiO

Computed at

2023-05-06 19:59:02.041164

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: agm005267784).

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 agm005267784
data_agm005267784
_cell_length_a     3.80793
_cell_length_b     3.80793
_cell_length_c     11.80154
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       171.12600
_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 0.50000 0.50000 0.17307 1.00000
  Ba2 Ba 0.50000 0.50000 0.82693 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.35653 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.64347 1.00000
  O1 O 0.00000 0.50000 0.39866 1.00000
  O2 O 0.50000 0.00000 0.39866 1.00000
  O3 O 0.50000 0.00000 0.00000 1.00000
  O4 O 0.00000 0.00000 0.18979 1.00000
  O5 O 0.00000 0.50000 0.60134 1.00000
  O6 O 0.50000 0.00000 0.60134 1.00000
  O7 O 0.00000 0.00000 0.81021 1.00000
  O8 O 0.00000 0.50000 0.00000 1.00000
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