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BaLaNdNiO5

Alexandria ALEX

Alex-ID: agm011107249 · Space group: Fmmm (#69)

Alexandria Database API

Basic Information

Formula
BaLaNdNiO5
Alex-ID
agm011107249
Elements
5
Sites
18
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
275.13
ų
Cell a
7.6255
Å
Cell b
7.6064
Å
Cell c
6.8381
Å
α angle
63.47
°
β angle
63.18
°
γ angle
53.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLaNdNiO5
Ba
2.00 · 11.1%
La
2.00 · 11.1%
Nd
2.00 · 11.1%
Ni
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
-2.9383
eV/atom
Corrected total energy
-137.2837
eV
Raw total energy
-125.9327
eV

Electronic Structure

Indirect band gap
2.7526
eV
Direct band gap
2.8828
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9049
μB

Additional Information

Prototype ID

ABCDE5_57_spg69

Decomposition

Ba4La2Ni2O9 Ba5Nd8Ni4O21 La2O3 NiO

Computed at

2024-12-20 03:15:59

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: agm011107249).

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 agm011107249
data_agm011107249
_cell_length_a     7.62554
_cell_length_b     7.60640
_cell_length_c     6.83809
_cell_angle_alpha  63.46826
_cell_angle_beta   63.18171
_cell_angle_gamma  53.35002
_cell_volume       275.13489
_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 0.75000 0.75000 0.75000 1.00000
  Ba2 Ba 0.25000 0.25000 0.25000 1.00000
  La1 La 0.17499 0.82501 0.17499 1.00000
  La2 La 0.82501 0.17499 0.82501 1.00000
  Nd1 Nd 0.67428 0.32572 0.32572 1.00000
  Nd2 Nd 0.32572 0.67428 0.67428 1.00000
  Ni1 Ni 0.74998 0.74998 0.25002 1.00000
  Ni2 Ni 0.25002 0.25002 0.74998 1.00000
  O1 O 0.98844 0.27443 0.01156 1.00000
  O2 O 0.27443 0.98844 0.72557 1.00000
  O3 O 0.49096 0.76792 0.23208 1.00000
  O4 O 0.76792 0.49096 0.50904 1.00000
  O5 O 0.01156 0.72557 0.98844 1.00000
  O6 O 0.72557 0.01156 0.27443 1.00000
  O7 O 0.50904 0.23208 0.76792 1.00000
  O8 O 0.23208 0.50904 0.49096 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
  O10 O 0.00000 0.00000 0.50000 1.00000
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