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La3(NiO3)2

Alexandria ALEX

Alex-ID: agm005508429 · Space group: I4/mmm (#139)

Basic Information

Formula
La3(NiO3)2
Alex-ID
agm005508429
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
154.27
ų
Cell a
10.0868
Å
Cell b
10.0868
Å
Cell c
10.0868
Å
α angle
157.18
°
β angle
157.18
°
γ angle
32.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(NiO3)2
La
3.00 · 27.3%
Ni
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1916
eV/atom
Formation energy
-2.6929
eV/atom
Corrected total energy
-85.7211
eV
Raw total energy
-77.1794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
0.4617
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

A2B3C6_120_spg139

Decomposition

La2O3 NiO Ni

Computed at

2023-03-15 10:55:58.100375

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: agm005508429).

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 agm005508429
data_agm005508429
_cell_length_a     10.08680
_cell_length_b     10.08680
_cell_length_c     10.08680
_cell_angle_alpha  157.17773
_cell_angle_beta   157.17773
_cell_angle_gamma  32.49643
_cell_volume       154.26973
_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
  La1 La 0.31594 0.31594 0.00000 1.00000
  La2 La 0.50000 0.50000 0.00000 1.00000
  La3 La 0.68406 0.68406 0.00000 1.00000
  Ni1 Ni 0.91678 0.91678 0.00000 1.00000
  Ni2 Ni 0.08322 0.08322 0.00000 1.00000
  O1 O 0.08315 0.58315 0.50000 1.00000
  O2 O 0.41685 0.91685 0.50000 1.00000
  O3 O 0.91685 0.41685 0.50000 1.00000
  O4 O 0.58315 0.08315 0.50000 1.00000
  O5 O 0.75000 0.25000 0.50000 1.00000
  O6 O 0.25000 0.75000 0.50000 1.00000
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