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Sr6La4Mg2Ru3O20

High-Entropy Materials HEA

MP-ID: mp-677385 · Space group: P-1 (#2)

Basic Information

Formula
Sr6La4Mg2Ru3O20
MP-ID
mp-677385
Elements
5
Sites
35
Density
5.3311
g/cm³
Volume
546.07
ų
Cell a
3.9583
Å
Cell b
6.0331
Å
Cell c
23.7478
Å
α Angle
86.04
°
β Angle
85.59
°
γ Angle
75.24
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
3.74 23.6461 16.9 (0,0,1)
7.48 11.8231 2.3 (0,0,2)
11.23 7.8820 25.3 (0,0,3)
14.99 5.9115 59.5 (0,0,4)
15.21 5.8264 1.8 (0,1,0)
18.76 4.7292 11.6 (0,0,5)
19.41 4.5743 20.3 (0,1,-3)
20.85 4.2606 4.3 (0,1,4)
22.56 3.9410 6.3 (0,0,6)
23.28 3.8205 7.6 (1,0,0)
23.36 3.8087 2.3 (1,0,1)
23.61 3.7678 1.3 (0,1,5)
24.03 3.7026 5.0 (1,0,2)
24.40 3.6486 15.5 (1,1,1)
24.45 3.6409 5.1 (1,1,0)
24.93 3.5720 14.6 (1,1,2)
24.93 3.5717 15.8 (1,0,-2)
25.08 3.5504 7.2 (1,1,-1)
25.27 3.5240 9.8 (1,0,3)
26.01 3.4257 3.7 (1,1,3)
26.26 3.3941 8.2 (1,1,-2)
26.38 3.3780 4.7 (0,0,7)
27.00 3.3026 11.1 (1,0,4)
27.58 3.2338 42.5 (1,1,4)
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Energy Properties

Formation Energy/atom
-2.71984
eV/atom
Energy/atom
-7.28961
eV/atom
Energy above Hull
0.2186
eV/atom
Uncorrected Energy
-6.8970
eV/atom
Volume/atom
15.60
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
7.5943
μB
Mag. Ordering
FM
Mag. Sites
5
Magnetization/Volume
0.013910
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2441
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.3437
J/mol·K
Ω Parameter
2.9033
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
55.532%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1086
smaller = more stable mixing
VEC
3.771
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.223
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7730
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-677385
Reference Citation

The crystal structure and related material properties of Sr6La4Mg2Ru3O20 were obtained from the Materials Project database (MP-ID: mp-677385, 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_Sr6La4Mg2Ru3O20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95834000
_cell_length_b   6.03314407
_cell_length_c   23.74778933
_cell_angle_alpha   86.03520282
_cell_angle_beta   85.58780482
_cell_angle_gamma   75.24189044
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr6La4Mg2Ru3O20
_chemical_formula_sum   'Sr6 La4 Mg2 Ru3 O20'
_cell_volume   546.06923282
_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  0.16648400  0.66984200  0.93589900  1.0
  Sr  Sr1  1  0.09914300  0.77718700  0.12533800  1.0
  Sr  Sr2  1  0.86593700  0.14846500  0.33317800  1.0
  Sr  Sr3  1  0.90085700  0.22281300  0.87466200  1.0
  Sr  Sr4  1  0.83351600  0.33015800  0.06410100  1.0
  Sr  Sr5  1  0.13406300  0.85153500  0.66682200  1.0
  La  La6  1  0.36467400  0.75525300  0.51352100  1.0
  La  La7  1  0.41889900  0.28729100  0.73757600  1.0
  La  La8  1  0.58110100  0.71270900  0.26242400  1.0
  La  La9  1  0.63532600  0.24474700  0.48647900  1.0
  Mg  Mg10  1  0.96325300  0.36577400  0.59803000  1.0
  Mg  Mg11  1  0.03674700  0.63422600  0.40197000  1.0
  Ru  Ru12  1  0.65437800  0.75789800  0.80330100  1.0
  Ru  Ru13  1  0.50000000  0.00000000  0.00000000  1.0
  Ru  Ru14  1  0.34562200  0.24210200  0.19669900  1.0
  O  O15  1  0.48662000  0.08344100  0.82548800  1.0
  O  O16  1  0.51338000  0.91655900  0.17451200  1.0
  O  O17  1  0.17431900  0.56114500  0.21814700  1.0
  O  O18  1  0.00000000  0.50000000  0.50000000  1.0
  O  O19  1  0.82568100  0.43885500  0.78185300  1.0
  O  O20  1  0.69406700  0.64156400  0.88271100  1.0
  O  O21  1  0.60662900  0.72253600  0.04746100  1.0
  O  O22  1  0.39662600  0.11757500  0.28035300  1.0
  O  O23  1  0.95583200  0.93949400  0.44132700  1.0
  O  O24  1  0.96732900  0.25586900  0.67589000  1.0
  O  O25  1  0.15382500  0.75979100  0.80100300  1.0
  O  O26  1  0.00000000  0.00000000  0.00000000  1.0
  O  O27  1  0.84617500  0.24020900  0.19899700  1.0
  O  O28  1  0.58374400  0.48218000  0.40841500  1.0
  O  O29  1  0.41625600  0.51782000  0.59158500  1.0
  O  O30  1  0.39337100  0.27746400  0.95253900  1.0
  O  O31  1  0.30593300  0.35843600  0.11728900  1.0
  O  O32  1  0.03267100  0.74413100  0.32411000  1.0
  O  O33  1  0.04416800  0.06050600  0.55867300  1.0
  O  O34  1  0.60337400  0.88242500  0.71964700  1.0
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