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Sr2Pr2Ni(RhO4)3

Alexandria ALEX

Alex-ID: agm010810367 · Space group: P1 (#1)

Basic Information

Formula
Sr2Pr2Ni(RhO4)3
Alex-ID
agm010810367
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
251.80
ų
Cell a
5.5543
Å
Cell b
5.7264
Å
Cell c
7.9167
Å
α angle
89.77
°
β angle
89.97
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Pr2Ni(RhO4)3
Sr
2.00 · 10.0%
Pr
2.00 · 10.0%
Ni
1.00 · 5.0%
Rh
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0252
eV/atom
Formation energy
-2.2242
eV/atom
Corrected total energy
-144.7684
eV
Raw total energy
-134.1769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0411
eV
DOS at Fermi level
11.0410
Total magnetisation
5.1144
μB

Additional Information

Prototype ID

AB2C2D3E12_2_spg115

Decomposition

Sr2RhO4 Sr2Rh3O8 Pr2NiRhO6

Computed at

2024-04-08 07:45:44

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: agm010810367).

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 agm010810367
data_agm010810367
_cell_length_a     5.55432
_cell_length_b     5.72642
_cell_length_c     7.91668
_cell_angle_alpha  89.76854
_cell_angle_beta   89.97443
_cell_angle_gamma  89.96709
_cell_volume       251.79875
_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
  Sr1 Sr 0.50528 0.45587 0.24271 1.00000
  Sr2 Sr 0.01292 0.04977 0.75761 1.00000
  Pr1 Pr 0.98070 0.93752 0.24151 1.00000
  Pr2 Pr 0.48860 0.55552 0.75718 1.00000
  Ni1 Ni 0.99928 0.49449 0.99918 1.00000
  Rh1 Rh 0.50009 0.00428 0.49993 1.00000
  Rh2 Rh 0.99988 0.49694 0.50023 1.00000
  Rh3 Rh 0.50028 0.00359 0.00033 1.00000
  O1 O 0.06898 0.52571 0.25421 1.00000
  O2 O 0.40157 0.02066 0.24988 1.00000
  O3 O 0.90960 0.48353 0.74571 1.00000
  O4 O 0.58316 0.96928 0.75020 1.00000
  O5 O 0.30502 0.29402 0.95481 1.00000
  O6 O 0.20599 0.79060 0.54860 1.00000
  O7 O 0.70492 0.70936 0.45123 1.00000
  O8 O 0.79347 0.19946 0.04382 1.00000
  O9 O 0.70891 0.71894 0.03870 1.00000
  O10 O 0.80675 0.19772 0.45308 1.00000
  O11 O 0.30556 0.30358 0.54732 1.00000
  O12 O 0.21904 0.78917 0.96376 1.00000
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