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Ba3SmRu2O9

High-Entropy Materials HEA

MP-ID: mp-6077 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Ba3SmRu2O9
MP-ID
mp-6077
Elements
4
Sites
30
Density
6.5552
g/cm³
Volume
460.27
ų
Cell a
5.9943
Å
Cell b
5.9943
Å
Cell c
14.7912
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
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
18.11 4.8983 1.1 (1,-1,0,1)
18.11 4.8983 2.1 (1,0,-1,1)
20.91 4.2489 2.4 (1,0,-1,2)
24.91 3.5750 21.4 (1,0,-1,3)
29.66 3.0118 71.4 (1,0,-1,4)
29.81 2.9971 100.0 (2,-1,-1,0)
34.91 2.5702 6.1 (1,0,-1,5)
39.22 2.2968 16.8 (2,0,-2,3)
42.55 2.1245 40.8 (2,0,-2,4)
46.40 1.9571 13.5 (1,0,-1,7)
46.55 1.9511 4.1 (2,0,-2,5)
49.29 1.8489 1.4 (0,0,0,8)
50.03 1.8230 6.9 (3,-1,-2,3)
52.54 1.7417 6.3 (1,0,-1,8)
52.82 1.7332 27.0 (3,-1,-2,4)
52.91 1.7304 20.0 (3,0,-3,0)
56.13 1.6387 11.6 (2,0,-2,7)
56.26 1.6351 3.6 (3,-1,-2,5)
58.67 1.5736 3.7 (2,-1,-1,8)
58.95 1.5668 1.0 (1,0,-1,9)
61.58 1.5059 5.8 (2,0,-2,8)
61.92 1.4986 18.6 (4,-2,-2,0)
64.85 1.4378 11.1 (3,-1,-2,7)
67.45 1.3885 1.7 (2,0,-2,9)
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Energy Properties

Formation Energy/atom
-2.59581
eV/atom
Energy/atom
-7.49954
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.0873
eV/atom
Volume/atom
15.34
ų
c/a Ratio
2.4675

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
5.9870
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.013010
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
59.037%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0797
smaller = more stable mixing
VEC
4.267
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-6077
Reference Citation

The crystal structure and related material properties of Ba3SmRu2O9 were obtained from the Materials Project database (MP-ID: mp-6077, 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_Ba3SmRu2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99428604
_cell_length_b   5.99428604
_cell_length_c   14.79117900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000044
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3SmRu2O9
_chemical_formula_sum   'Ba6 Sm2 Ru4 O18'
_cell_volume   460.26542160
_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  0.33333300  0.66666700  0.59911800  1.0
  Ba  Ba1  1  0.00000000  0.00000000  0.25000000  1.0
  Ba  Ba2  1  0.66666700  0.33333300  0.40088200  1.0
  Ba  Ba3  1  0.66666700  0.33333300  0.09911800  1.0
  Ba  Ba4  1  0.33333300  0.66666700  0.90088200  1.0
  Ba  Ba5  1  0.00000000  0.00000000  0.75000000  1.0
  Sm  Sm6  1  0.00000000  0.00000000  0.50000000  1.0
  Sm  Sm7  1  0.00000000  0.00000000  0.00000000  1.0
  Ru  Ru8  1  0.33333300  0.66666700  0.33443200  1.0
  Ru  Ru9  1  0.66666700  0.33333300  0.83443200  1.0
  Ru  Ru10  1  0.66666700  0.33333300  0.66556800  1.0
  Ru  Ru11  1  0.33333300  0.66666700  0.16556800  1.0
  O  O12  1  0.17757500  0.82242500  0.09081200  1.0
  O  O13  1  0.17757500  0.35515000  0.09081200  1.0
  O  O14  1  0.64485000  0.82242500  0.09081200  1.0
  O  O15  1  0.35515000  0.17757500  0.59081200  1.0
  O  O16  1  0.82242500  0.64485000  0.90918800  1.0
  O  O17  1  0.82242500  0.17757500  0.59081200  1.0
  O  O18  1  0.82242500  0.64485000  0.59081200  1.0
  O  O19  1  0.17757500  0.82242500  0.40918800  1.0
  O  O20  1  0.64485000  0.82242500  0.40918800  1.0
  O  O21  1  0.35515000  0.17757500  0.90918800  1.0
  O  O22  1  0.82242500  0.17757500  0.90918800  1.0
  O  O23  1  0.17757500  0.35515000  0.40918800  1.0
  O  O24  1  0.49051100  0.98102300  0.25000000  1.0
  O  O25  1  0.50948900  0.49051100  0.75000000  1.0
  O  O26  1  0.98102300  0.49051100  0.75000000  1.0
  O  O27  1  0.01897700  0.50948900  0.25000000  1.0
  O  O28  1  0.49051100  0.50948900  0.25000000  1.0
  O  O29  1  0.50948900  0.01897700  0.75000000  1.0
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