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Sr2Pr2Ni(IrO4)3

Alexandria ALEX

Alex-ID: agm010741729 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Sr2Pr2Ni(IrO4)3
Alex-ID
agm010741729
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
253.69
ų
Cell a
5.5542
Å
Cell b
5.7508
Å
Cell c
7.9426
Å
α angle
89.88
°
β angle
90.04
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Pr2Ni(IrO4)3
Sr
2.00 · 10.0%
Pr
2.00 · 10.0%
Ni
1.00 · 5.0%
Ir
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0500
eV/atom
Formation energy
-2.2055
eV/atom
Corrected total energy
-148.9215
eV
Raw total energy
-138.3300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0297
eV
DOS at Fermi level
11.9296
Total magnetisation
4.9240
μB

Additional Information

Prototype ID

AB2C2D3E12_2_spg115

Decomposition

Pr5(IrO6)2 Sr2Ir2O7 Sr2Ir3O8 Ni

Computed at

2024-06-24 11:34:34.004939

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: agm010741729).

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 agm010741729
data_agm010741729
_cell_length_a     5.55422
_cell_length_b     5.75075
_cell_length_c     7.94256
_cell_angle_alpha  89.87939
_cell_angle_beta   90.04243
_cell_angle_gamma  90.03272
_cell_volume       253.69203
_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 0.50555 0.54442 0.75842 1.00000
  Sr2 Sr 0.01402 0.94864 0.24133 1.00000
  Pr1 Pr 0.97951 0.06260 0.75931 1.00000
  Pr2 Pr 0.48861 0.44624 0.24183 1.00000
  Ni1 Ni 0.99967 0.50524 0.00056 1.00000
  Ir1 Ir 0.50013 0.99638 0.50019 1.00000
  Ir2 Ir 0.99962 0.50232 0.49969 1.00000
  Ir3 Ir 0.50060 0.99682 0.99986 1.00000
  O1 O 0.07174 0.47063 0.74581 1.00000
  O2 O 0.39977 0.97670 0.75046 1.00000
  O3 O 0.90754 0.51944 0.25403 1.00000
  O4 O 0.58595 0.03382 0.24971 1.00000
  O5 O 0.30614 0.70611 0.04599 1.00000
  O6 O 0.20264 0.20766 0.45118 1.00000
  O7 O 0.70290 0.29301 0.54909 1.00000
  O8 O 0.79365 0.80029 0.95572 1.00000
  O9 O 0.70779 0.28129 0.95979 1.00000
  O10 O 0.80866 0.80272 0.54693 1.00000
  O11 O 0.30628 0.69531 0.45251 1.00000
  O12 O 0.21923 0.21037 0.03761 1.00000
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