Sr2NiRuO6
High-Entropy Materials HEAMP-ID: mp-1078758 · Space group: Fm-3m (#225)
Basic Information
Formula
Sr2NiRuO6
MP-ID
mp-1078758
Elements
4
Sites
20
Density
5.7308
g/cm³
Volume
249.77
ų
Cell a
5.6108
Å
Cell b
7.9341
Å
Cell c
5.6108
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 19.38 | 4.5811 | 6.5 | (0,1,1) |
| 19.38 | 4.5811 | 6.5 | (0,1,-1) |
| 19.38 | 4.5810 | 6.5 | (1,1,0) |
| 19.38 | 4.5810 | 6.5 | (1,-1,0) |
| 22.41 | 3.9675 | 2.3 | (1,0,1) |
| 22.41 | 3.9674 | 2.3 | (1,0,-1) |
| 22.41 | 3.9670 | 2.3 | (0,2,0) |
| 31.90 | 2.8054 | 100.0 | (0,0,2) |
| 31.90 | 2.8054 | 100.0 | (2,0,0) |
| 31.90 | 2.8053 | 100.0 | (1,2,1) |
| 31.90 | 2.8053 | 100.0 | (1,-2,1) |
| 31.90 | 2.8052 | 100.0 | (1,2,-1) |
| 31.90 | 2.8052 | 100.0 | (1,-2,-1) |
| 39.34 | 2.2905 | 6.3 | (0,2,2) |
| 39.34 | 2.2905 | 6.3 | (0,2,-2) |
| 39.34 | 2.2905 | 6.3 | (2,2,0) |
| 39.34 | 2.2905 | 6.3 | (2,-2,0) |
| 45.74 | 1.9838 | 70.7 | (2,0,2) |
| 45.74 | 1.9837 | 70.7 | (2,0,-2) |
| 45.74 | 1.9835 | 70.7 | (0,4,0) |
| 56.84 | 1.6197 | 19.3 | (1,2,3) |
| 56.84 | 1.6197 | 19.3 | (1,-2,3) |
| 56.85 | 1.6197 | 19.3 | (3,2,1) |
| 56.85 | 1.6197 | 19.3 | (3,-2,1) |
Energy Properties
Formation Energy/atom
-2.14230
eV/atom
Energy/atom
-6.95501
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-6.2887
eV/atom
Volume/atom
12.49
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
8.0151
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.032090
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
12.4163
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
54.957%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0135
smaller = more stable mixing
VEC
4.600
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.493
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-1078758
Reference Citation
The crystal structure and related material properties of Sr2NiRuO6 were obtained from the Materials Project database (MP-ID: mp-1078758, 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
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Sr2NiRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61076715
_cell_length_b 7.93407300
_cell_length_c 5.61082018
_cell_angle_alpha 89.99970895
_cell_angle_beta 89.99807205
_cell_angle_gamma 89.99969874
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2NiRuO6
_chemical_formula_sum 'Sr4 Ni2 Ru2 O12'
_cell_volume 249.77259628
_cell_formula_units_Z 2
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 0.50000000 0.25002000 0.00000000 1.0
Sr Sr1 1 0.00000000 0.74998000 0.50000000 1.0
Sr Sr2 1 0.50000000 0.74998000 0.00000000 1.0
Sr Sr3 1 0.00000000 0.25002000 0.50000000 1.0
Ni Ni4 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni5 1 0.50000000 0.50000000 0.50000000 1.0
Ru Ru6 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.00000000 0.25628300 0.00000000 1.0
O O9 1 0.50000000 0.75629100 0.50000000 1.0
O O10 1 0.24371500 0.50000000 0.24371500 1.0
O O11 1 0.74368700 0.00000000 0.74368800 1.0
O O12 1 0.24372000 0.50000000 0.75628000 1.0
O O13 1 0.74369300 0.00000000 0.25630700 1.0
O O14 1 0.00000000 0.74371700 0.00000000 1.0
O O15 1 0.50000000 0.24370900 0.50000000 1.0
O O16 1 0.75628500 0.50000000 0.75628500 1.0
O O17 1 0.25631300 0.00000000 0.25631200 1.0
O O18 1 0.75628000 0.50000000 0.24372000 1.0
O O19 1 0.25630700 0.00000000 0.74369300 1.0
