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Ba4NdHo(Ni3O7)2

Alexandria ALEX

Alex-ID: agm010779655 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Ba4NdHo(Ni3O7)2
Alex-ID
agm010779655
Elements
5
Sites
26
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
359.82
ų
Cell a
3.9220
Å
Cell b
3.9439
Å
Cell c
23.2621
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4NdHo(Ni3O7)2
Ba
4.00 · 15.4%
Nd
1.00 · 3.8%
Ho
1.00 · 3.8%
Ni
6.00 · 23.1%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.0754
eV/atom
Formation energy
-2.0156
eV/atom
Corrected total energy
-173.5649
eV
Raw total energy
-150.7488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
9.0803
Total magnetisation
5.9246
μB

Additional Information

Prototype ID

ABC4D6E14_2_spg47

Decomposition

Ba3HoNiO6 Ba5Ho8Ni4O21 Ba3Nd2Ni3O10 BaNiO3 NiO

Computed at

2024-07-19 11:15:17.937679

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: agm010779655).

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 agm010779655
data_agm010779655
_cell_length_a     3.92200
_cell_length_b     3.94388
_cell_length_c     23.26211
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       359.81571
_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 0.84227 1.00000
  Ba2 Ba 0.50000 0.50000 0.33876 1.00000
  Ba3 Ba 0.50000 0.50000 0.15773 1.00000
  Ba4 Ba 0.50000 0.50000 0.66124 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.92204 1.00000
  Ni2 Ni 0.00000 0.00000 0.41745 1.00000
  Ni3 Ni 0.00000 0.00000 0.07796 1.00000
  Ni4 Ni 0.00000 0.00000 0.58255 1.00000
  Ni5 Ni 0.00000 0.00000 0.75213 1.00000
  Ni6 Ni 0.00000 0.00000 0.24787 1.00000
  O1 O 0.00000 0.50000 0.93972 1.00000
  O2 O 0.00000 0.50000 0.43494 1.00000
  O3 O 0.00000 0.50000 0.06028 1.00000
  O4 O 0.00000 0.50000 0.56506 1.00000
  O5 O 0.00000 0.00000 0.83432 1.00000
  O6 O 0.00000 0.00000 0.32997 1.00000
  O7 O 0.00000 0.00000 0.16568 1.00000
  O8 O 0.00000 0.00000 0.67003 1.00000
  O9 O 0.00000 0.50000 0.75217 1.00000
  O10 O 0.00000 0.50000 0.24783 1.00000
  O11 O 0.50000 0.00000 0.93943 1.00000
  O12 O 0.50000 0.00000 0.43465 1.00000
  O13 O 0.50000 0.00000 0.06057 1.00000
  O14 O 0.50000 0.00000 0.56535 1.00000
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