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Sr2NiIrO6

High-Entropy Materials HEA

MP-ID: mp-1078518 · Space group: I4/m (#87)

Basic Information

Formula
Sr2NiIrO6
MP-ID
mp-1078518
Elements
4
Sites
10
Density
6.8658
g/cm³
Volume
126.29
ų
Cell a
5.6434
Å
Cell b
5.6434
Å
Cell c
5.6434
Å
α Angle
120.41
°
β Angle
120.41
°
γ Angle
89.28
°
Space Group
I4/m
Point Group
4/m
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
19.30 4.5979 34.3 (1,0,-1)
22.14 4.0154 5.1 (1,1,-1)
22.42 3.9655 9.3 (1,-1,0)
31.71 2.8215 100.0 (2,0,-1)
31.92 2.8040 51.4 (1,-1,1)
37.22 2.4158 6.2 (2,1,-2)
37.57 2.3940 12.8 (2,-1,-1)
45.16 2.0077 16.4 (2,2,-2)
45.76 1.9828 30.3 (2,-2,0)
49.82 1.8302 5.5 (3,0,-2)
50.10 1.8207 2.7 (2,-1,-2)
50.99 1.7912 1.9 (2,2,-3)
51.40 1.7778 1.6 (3,-1,-1)
51.53 1.7734 2.2 (2,-2,1)
56.36 1.6324 20.7 (3,1,-3)
56.75 1.6223 40.9 (3,-1,-2)
59.90 1.5441 1.9 (3,2,-3)
60.40 1.5326 1.5 (3,0,-3)
60.64 1.5270 3.8 (3,-2,-1)
66.25 1.4108 18.8 (4,0,-2)
66.72 1.4020 8.9 (2,-2,2)
69.50 1.3526 2.4 (3,2,-4)
69.95 1.3449 2.3 (4,-1,-2)
70.18 1.3411 2.5 (3,-2,-2)
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Energy Properties

Formation Energy/atom
-2.08250
eV/atom
Energy/atom
-6.85162
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-6.1853
eV/atom
Volume/atom
12.63
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
4.9992
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.039590
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0889
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0531
J/mol·K
Ω Parameter
11.3441
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
54.965%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0135
smaller = more stable mixing
VEC
4.700
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.550
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7855
SS Former
0
Phase Tendency
IM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1078518
Reference Citation

The crystal structure and related material properties of Sr2NiIrO6 were obtained from the Materials Project database (MP-ID: mp-1078518, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Sr2NiIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64343295
_cell_length_b   5.64343295
_cell_length_c   5.64343295
_cell_angle_alpha   120.41399779
_cell_angle_beta   120.41399779
_cell_angle_gamma   89.28441813
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2NiIrO6
_chemical_formula_sum   'Sr2 Ni1 Ir1 O6'
_cell_volume   126.28513279
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Sr  Sr0  1  0.25000000  0.75000000  0.50000000  1.0
  Sr  Sr1  1  0.75000000  0.25000000  0.50000000  1.0
  Ni  Ni2  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir3  1  0.50000000  0.50000000  0.00000000  1.0
  O  O4  1  0.25646600  0.25646600  0.00000000  1.0
  O  O5  1  0.74353400  0.74353400  0.00000000  1.0
  O  O6  1  0.22278000  0.28961100  0.51239200  1.0
  O  O7  1  0.77722000  0.71038900  0.48760800  1.0
  O  O8  1  0.28961100  0.77722000  0.06683100  1.0
  O  O9  1  0.71038900  0.22278000  0.93316900  1.0
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