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Ba4DyNp(Ni3O7)2

Alexandria ALEX

Alex-ID: agm010771878 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Ba4DyNp(Ni3O7)2
Alex-ID
agm010771878
Elements
5
Sites
26
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
358.20
ų
Cell a
3.9137
Å
Cell b
3.9137
Å
Cell c
23.3852
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4DyNp(Ni3O7)2
Ba
4.00 · 15.4%
Dy
1.00 · 3.8%
Np
1.00 · 3.8%
Ni
6.00 · 23.1%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.2260
eV/atom
Formation energy
-2.0322
eV/atom
Corrected total energy
-182.1902
eV
Raw total energy
-159.3741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4581
Total magnetisation
9.9371
μB

Additional Information

Prototype ID

ABC4D6E14_1_spg115

Decomposition

Ba5Dy8Ni4O21 Ba3NpO6 BaO Ni NiO

Computed at

2024-06-24 11:33:50.795932

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: agm010771878).

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 agm010771878
data_agm010771878
_cell_length_a     3.91372
_cell_length_b     3.91372
_cell_length_c     23.38519
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       358.19597
_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 0.15653 1.00000
  Ba2 Ba 0.50000 0.50000 0.66964 1.00000
  Ba3 Ba 0.50000 0.50000 0.84347 1.00000
  Ba4 Ba 0.50000 0.50000 0.33036 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.07838 1.00000
  Ni2 Ni 0.00000 0.00000 0.58224 1.00000
  Ni3 Ni 0.00000 0.00000 0.92162 1.00000
  Ni4 Ni 0.00000 0.00000 0.41776 1.00000
  Ni5 Ni 0.00000 0.00000 0.75282 1.00000
  Ni6 Ni 0.00000 0.00000 0.24718 1.00000
  O1 O 0.00000 0.00000 0.16626 1.00000
  O2 O 0.00000 0.00000 0.66667 1.00000
  O3 O 0.00000 0.00000 0.83374 1.00000
  O4 O 0.00000 0.00000 0.33333 1.00000
  O5 O 0.00000 0.50000 0.06163 1.00000
  O6 O 0.00000 0.50000 0.55554 1.00000
  O7 O 0.50000 0.00000 0.05986 1.00000
  O8 O 0.50000 0.00000 0.55694 1.00000
  O9 O 0.00000 0.50000 0.94014 1.00000
  O10 O 0.00000 0.50000 0.44306 1.00000
  O11 O 0.50000 0.00000 0.93837 1.00000
  O12 O 0.50000 0.00000 0.44446 1.00000
  O13 O 0.00000 0.50000 0.74954 1.00000
  O14 O 0.50000 0.00000 0.25046 1.00000
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