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Rb2Ba3Nd5(Ni2O9)2

Alexandria ALEX

Alex-ID: agm010243247 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Rb2Ba3Nd5(Ni2O9)2
Alex-ID
agm010243247
Elements
5
Sites
32
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
479.22
ų
Cell a
15.9518
Å
Cell b
15.9518
Å
Cell c
5.5228
Å
α angle
90.00
°
β angle
90.00
°
γ angle
160.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ba3Nd5(Ni2O9)2
Rb
2.00 · 6.3%
Ba
3.00 · 9.4%
Nd
5.00 · 15.6%
Ni
4.00 · 12.5%
O
18.00 · 56.3%

Energy & Stability

Energy above hull
0.0761
eV/atom
Formation energy
-2.3980
eV/atom
Corrected total energy
-220.6834
eV
Raw total energy
-199.3862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
8.0081
Total magnetisation
4.0742
μB

Additional Information

Prototype ID

A2B3C4D5E18_0_spg38

Decomposition

BaNd2NiO5 Ba3Nd2Ni3O10 Rb2O3 Nd2O3 NiO

Computed at

2024-06-24 11:33:20.423224

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: agm010243247).

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 agm010243247
data_agm010243247
_cell_length_a     15.95182
_cell_length_b     15.95182
_cell_length_c     5.52281
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  160.06229
_cell_volume       479.21753
_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
  Rb1 Rb 0.49873 0.50127 0.00000 1.00000
  Rb2 Rb 0.99885 0.00115 0.50000 1.00000
  Ba1 Ba 0.91432 0.08568 0.00000 1.00000
  Ba2 Ba 0.09024 0.90976 0.00000 1.00000
  Ba3 Ba 0.59269 0.40731 0.50000 1.00000
  Nd1 Nd 0.79661 0.20339 0.00000 1.00000
  Nd2 Nd 0.29466 0.70534 0.50000 1.00000
  Nd3 Nd 0.70678 0.29322 0.50000 1.00000
  Nd4 Nd 0.20613 0.79387 0.00000 1.00000
  Nd5 Nd 0.40432 0.59568 0.50000 1.00000
  Ni1 Ni 0.84674 0.15326 0.50000 1.00000
  Ni2 Ni 0.34668 0.65332 0.00000 1.00000
  Ni3 Ni 0.65456 0.34544 0.00000 1.00000
  Ni4 Ni 0.15481 0.84519 0.50000 1.00000
  O1 O 0.90816 0.09184 0.50000 1.00000
  O2 O 0.40817 0.59183 0.00000 1.00000
  O3 O 0.59142 0.40858 0.00000 1.00000
  O4 O 0.09232 0.90768 0.50000 1.00000
  O5 O 0.78128 0.21872 0.50000 1.00000
  O6 O 0.28089 0.71911 0.00000 1.00000
  O7 O 0.72272 0.27728 0.00000 1.00000
  O8 O 0.22119 0.77881 0.50000 1.00000
  O9 O 0.09832 0.41078 0.25447 1.00000
  O10 O 0.58922 0.90168 0.74553 1.00000
  O11 O 0.58922 0.90168 0.25447 1.00000
  O12 O 0.09832 0.41078 0.74553 1.00000
  O13 O 0.41050 0.09141 0.25151 1.00000
  O14 O 0.90859 0.58950 0.74849 1.00000
  O15 O 0.90859 0.58950 0.25151 1.00000
  O16 O 0.41050 0.09141 0.74849 1.00000
  O17 O 0.47292 0.52708 0.50000 1.00000
  O18 O 0.00209 0.99791 0.00000 1.00000
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