Ba3SrRu2O9
High-Entropy Materials HEAMP-ID: mp-6641 · Space group: C2/c (#15)
Basic Information
Formula
Ba3SrRu2O9
MP-ID
mp-6641
Elements
4
Sites
30
Density
5.9446
g/cm³
Volume
472.49
ų
Cell a
5.9860
Å
Cell b
5.9860
Å
Cell c
15.1874
Å
α Angle
89.13
°
β Angle
89.13
°
γ Angle
119.70
°
Space Group
C2/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 11.66 | 7.5903 | 6.6 | (0,0,0,2) |
| 17.89 | 4.9572 | 1.7 | (1,0,-1,1) |
| 18.18 | 4.8788 | 2.3 | (1,0,-1,-1) |
| 23.44 | 3.7951 | 6.1 | (0,0,0,4) |
| 24.23 | 3.6739 | 8.1 | (1,0,-1,3) |
| 24.60 | 3.6184 | 9.5 | (1,-1,0,3) |
| 24.87 | 3.5795 | 13.3 | (1,0,-1,-3) |
| 28.76 | 3.1038 | 41.1 | (1,0,-1,4) |
| 29.18 | 3.0606 | 37.4 | (1,-1,0,4) |
| 29.50 | 3.0278 | 31.0 | (1,0,-1,-4) |
| 29.73 | 3.0051 | 50.1 | (1,1,-2,0) |
| 29.86 | 2.9926 | 100.0 | (2,-1,-1,0) |
| 32.32 | 2.7699 | 1.4 | (2,-1,-1,-2) |
| 32.37 | 2.7658 | 1.5 | (1,1,-2,-2) |
| 33.80 | 2.6519 | 2.5 | (1,0,-1,5) |
| 34.24 | 2.6189 | 2.8 | (1,-1,0,5) |
| 34.60 | 2.5924 | 2.7 | (1,0,-1,-5) |
| 35.19 | 2.5506 | 1.1 | (2,0,-2,-1) |
| 35.48 | 2.5301 | 1.9 | (0,0,0,6) |
| 36.24 | 2.4786 | 3.3 | (2,0,-2,2) |
| 36.69 | 2.4496 | 1.5 | (2,-2,0,2) |
| 37.62 | 2.3912 | 1.8 | (1,1,-2,4) |
| 38.01 | 2.3672 | 2.7 | (2,-1,-1,4) |
| 38.53 | 2.3367 | 5.8 | (2,0,-2,3) |
Energy Properties
Formation Energy/atom
-2.43257
eV/atom
Energy/atom
-7.13456
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.5727
eV/atom
Volume/atom
15.75
ų
c/a Ratio
2.5372
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
12.0000
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.025400
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
1.0776
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.9589
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
59.655%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1005
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7773
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-6641
Reference Citation
The crystal structure and related material properties of Ba3SrRu2O9 were obtained from the Materials Project database (MP-ID: mp-6641, 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_Ba3SrRu2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98600830
_cell_length_b 5.98600830
_cell_length_c 15.18743166
_cell_angle_alpha 89.13423651
_cell_angle_beta 89.13423651
_cell_angle_gamma 119.70144003
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3SrRu2O9
_chemical_formula_sum 'Ba6 Sr2 Ru4 O18'
_cell_volume 472.48900084
_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
Ba Ba0 1 0.34612538 0.67580110 0.89602801 1.0
Ba Ba1 1 0.32419890 0.65387462 0.60397199 1.0
Ba Ba2 1 0.65387462 0.32419890 0.10397199 1.0
Ba Ba3 1 0.67580110 0.34612538 0.39602801 1.0
Ba Ba4 1 0.99485511 0.00514489 0.75000000 1.0
Ba Ba5 1 0.00514489 0.99485511 0.25000000 1.0
Sr Sr6 1 0.00000000 -0.00000000 0.50000000 1.0
Sr Sr7 1 0.00000000 -0.00000000 0.00000000 1.0
Ru Ru8 1 0.68795330 0.35305177 0.84038533 1.0
Ru Ru9 1 0.64694823 0.31204670 0.65961467 1.0
Ru Ru10 1 0.35305177 0.68795330 0.34038533 1.0
Ru Ru11 1 0.31204670 0.64694823 0.15961467 1.0
O O12 1 0.86596986 0.67892250 0.89167315 1.0
O O13 1 0.32107750 0.13403014 0.60832685 1.0
O O14 1 0.13403014 0.32107750 0.10832685 1.0
O O15 1 0.67892250 0.86596986 0.39167315 1.0
O O16 1 0.87218407 0.22107183 0.89995434 1.0
O O17 1 0.77892817 0.12781593 0.60004566 1.0
O O18 1 0.12781593 0.77892817 0.10004566 1.0
O O19 1 0.22107183 0.87218407 0.39995434 1.0
O O20 1 0.41197054 0.22175482 0.92300305 1.0
O O21 1 0.77824518 0.58802946 0.57699695 1.0
O O22 1 0.58802946 0.77824518 0.07699695 1.0
O O23 1 0.22175482 0.41197054 0.42300305 1.0
O O24 1 0.48326648 0.51673352 0.25000000 1.0
O O25 1 0.51673352 0.48326648 0.75000000 1.0
O O26 1 0.48203394 0.95979498 0.23743108 1.0
O O27 1 0.04020502 0.51796606 0.26256892 1.0
O O28 1 0.51796606 0.04020502 0.76256892 1.0
O O29 1 0.95979498 0.48203394 0.73743108 1.0
