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NaPrEuNiO6

Alexandria ALEX

Alex-ID: agm005249741 · Space group: P-4n2 (#118)

Alexandria Database API

Basic Information

Formula
NaPrEuNiO6
Alex-ID
agm005249741
Elements
5
Sites
20
Space group
P-4n2 (#118)
Crystal system
tetragonal
Volume
257.25
ų
Cell a
5.1889
Å
Cell b
5.1889
Å
Cell c
9.5544
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPrEuNiO6
Na
2.00 · 10.0%
Pr
2.00 · 10.0%
Eu
2.00 · 10.0%
Ni
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2310
eV/atom
Formation energy
-2.0623
eV/atom
Corrected total energy
-145.0677
eV
Raw total energy
-132.3122
eV

Electronic Structure

Indirect band gap
0.0049
eV
Direct band gap
0.0635
eV
DOS at Fermi level
17.4948
Total magnetisation
-10.0101
μB

Additional Information

Prototype ID

ABCDE6_46_spg66

Decomposition

NaNiO2 PrO2 Eu2O3 NaO4 NiO

Computed at

2023-05-08 12:02:11.416827

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: agm005249741).

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 agm005249741
data_agm005249741
_cell_length_a     5.18888
_cell_length_b     5.18888
_cell_length_c     9.55442
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       257.24745
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.50000 0.00000 0.25000 1.00000
  Pr2 Pr 0.00000 0.50000 0.75000 1.00000
  Eu1 Eu 0.00000 0.50000 0.25000 1.00000
  Eu2 Eu 0.50000 0.00000 0.75000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
  O1 O 0.00000 0.00000 0.26888 1.00000
  O2 O 0.50000 0.50000 0.23112 1.00000
  O3 O 0.00000 0.00000 0.73112 1.00000
  O4 O 0.50000 0.50000 0.76888 1.00000
  O5 O 0.40634 0.11301 0.00354 1.00000
  O6 O 0.59366 0.88699 0.00354 1.00000
  O7 O 0.88699 0.40634 0.99646 1.00000
  O8 O 0.11301 0.59366 0.99646 1.00000
  O9 O 0.90634 0.38699 0.50354 1.00000
  O10 O 0.09366 0.61301 0.50354 1.00000
  O11 O 0.38699 0.09366 0.49646 1.00000
  O12 O 0.61301 0.90634 0.49646 1.00000
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