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Pr2CuNiO6

Alexandria ALEX

Alex-ID: agm002299360 · Space group: C2/m (#12)

Basic Information

Formula
Pr2CuNiO6
Alex-ID
agm002299360
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.30
ų
Cell a
5.5135
Å
Cell b
5.6615
Å
Cell c
5.6283
Å
α angle
56.40
°
β angle
58.64
°
γ angle
58.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2CuNiO6
Pr
2.00 · 20.0%
Ni
1.00 · 10.0%
O
6.00 · 60.0%
Cu
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0538
eV/atom
Formation energy
-2.2944
eV/atom
Corrected total energy
-72.2048
eV
Raw total energy
-65.8271
eV

Electronic Structure

Indirect band gap
0.0982
eV
Direct band gap
0.1647
eV
DOS at Fermi level
0.0130
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

PrO2 PrCuO3 NiO

Computed at

2018-10-17 21:26:30

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: agm002299360).

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 agm002299360
data_agm002299360
_cell_length_a     5.51348
_cell_length_b     5.66151
_cell_length_c     5.62829
_cell_angle_alpha  56.39831
_cell_angle_beta   58.63892
_cell_angle_gamma  58.87703
_cell_volume       118.30497
_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
  Pr1 Pr 0.75537 0.75480 0.75454 1.00000
  Pr2 Pr 0.24463 0.24520 0.24546 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  O1 O 0.21388 0.80046 0.29942 1.00000
  O2 O 0.67795 0.24168 0.24308 1.00000
  O3 O 0.20466 0.30880 0.79396 1.00000
  O4 O 0.78612 0.19954 0.70058 1.00000
  O5 O 0.79534 0.69120 0.20604 1.00000
  O6 O 0.32205 0.75832 0.75692 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
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