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Ba3La3Ni4O13

Alexandria ALEX

Alex-ID: agm010136751 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Ba3La3Ni4O13
Alex-ID
agm010136751
Elements
4
Sites
23
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
325.80
ų
Cell a
10.7624
Å
Cell b
10.7624
Å
Cell c
5.5841
Å
α angle
90.00
°
β angle
90.00
°
γ angle
149.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3La3Ni4O13
Ba
3.00 · 13.0%
La
3.00 · 13.0%
Ni
4.00 · 17.4%
O
13.00 · 56.5%

Energy & Stability

Energy above hull
0.0598
eV/atom
Formation energy
-2.3401
eV/atom
Corrected total energy
-161.9643
eV
Raw total energy
-144.1785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0762
eV
DOS at Fermi level
6.2176
Total magnetisation
4.9106
μB

Additional Information

Prototype ID

A3B3C4D13_1_spg38

Decomposition

Ba3La2Ni3O10 BaNiO3 La2O3 NiO

Computed at

2024-04-08 11:59:12

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: agm010136751).

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 agm010136751
data_agm010136751
_cell_length_a     10.76245
_cell_length_b     10.76245
_cell_length_c     5.58408
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  149.75445
_cell_volume       325.80054
_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 0.68528 0.31472 0.00000 1.00000
  Ba2 Ba 0.00021 0.99979 0.50000 1.00000
  Ba3 Ba 0.50315 0.49685 0.00000 1.00000
  La1 La 0.17707 0.82293 0.50000 1.00000
  La2 La 0.31908 0.68092 0.00000 1.00000
  La3 La 0.82004 0.17996 0.50000 1.00000
  Ni1 Ni 0.90423 0.09577 0.00000 1.00000
  Ni2 Ni 0.09868 0.90132 0.00000 1.00000
  Ni3 Ni 0.39625 0.60375 0.50000 1.00000
  Ni4 Ni 0.61008 0.38992 0.50000 1.00000
  O1 O 0.80952 0.19048 0.00000 1.00000
  O2 O 0.28780 0.71220 0.50000 1.00000
  O3 O 0.70800 0.29200 0.50000 1.00000
  O4 O 0.20349 0.79651 0.00000 1.00000
  O5 O 0.15817 0.36244 0.26018 1.00000
  O6 O 0.63756 0.84183 0.73982 1.00000
  O7 O 0.63756 0.84183 0.26018 1.00000
  O8 O 0.15817 0.36244 0.73982 1.00000
  O9 O 0.34745 0.15400 0.26612 1.00000
  O10 O 0.84600 0.65255 0.73388 1.00000
  O11 O 0.84600 0.65255 0.26612 1.00000
  O12 O 0.34745 0.15400 0.73388 1.00000
  O13 O 0.99871 0.00129 0.00000 1.00000
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