MgOs4RuO12

High-Entropy Materials HEA

MP-ID: mp-3296710 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

MgOs4RuO12

MP-ID

mp-3296710

Elements

Sites

Density

9.1865

g/cm³

Volume

194.91

Å³

Cell a

4.5702

Cell b

4.5702

Cell c

9.3320

α Angle

90.00

β Angle

90.00

γ Angle

90.38

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
9.48	9.3320	5.3	(0,0,1)
19.02	4.6660	11.9	(0,0,2)
19.42	4.5701	2.3	(1,0,0)
21.65	4.1043	29.0	(1,0,1)
27.32	3.2649	2.0	(1,0,2)
27.51	3.2424	57.7	(1,-1,0)
27.70	3.2208	56.0	(1,1,0)
33.66	2.6626	5.7	(1,-1,2)
33.82	2.6507	5.2	(1,1,2)
34.89	2.5715	100.0	(1,0,3)
38.59	2.3330	1.1	(0,0,4)
39.43	2.2850	28.8	(2,0,0)
40.17	2.2447	3.1	(1,-1,3)
44.13	2.0522	5.0	(2,0,2)
44.44	2.0384	1.3	(2,1,0)
45.31	2.0016	4.2	(2,-1,1)
45.55	1.9914	4.0	(2,1,1)
48.04	1.8937	1.2	(1,-1,4)
48.16	1.8894	1.6	(1,1,4)
53.00	1.7279	3.8	(1,0,5)
53.55	1.7113	38.7	(2,-1,3)
53.77	1.7049	37.5	(2,1,3)
56.36	1.6325	1.9	(2,0,4)
56.79	1.6212	8.9	(2,-2,0)

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Energy Properties

Formation Energy/atom

-1.29877

eV/atom

Energy/atom

-18.69906

eV/atom

Energy above Hull

0.0065

eV/atom

Uncorrected Energy

-18.6991

eV/atom

Volume/atom

10.83

Å³

c/a Ratio

2.0419

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.1057

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010800

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9257

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6963

J/mol·K

Ω Parameter

3.4961

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.592%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6819

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.129

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6678

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfouo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296710

Reference Citation

The crystal structure and related material properties of MgOs4RuO12 were obtained from the Materials Project database (MP-ID: mp-3296710, 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_MgOs4RuO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57018839
_cell_length_b   4.57018839
_cell_length_c   9.33198793
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.38133220
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgOs4RuO12
_chemical_formula_sum   'Mg1 Os4 Ru1 O12'
_cell_volume   194.90938677
_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
  Mg  Mg0  1  0.50000000  0.50000000  0.50000000  1.0
  Os  Os1  1  0.50000000  0.50000000  0.83123125  1.0
  Os  Os2  1  0.00000000  0.00000000  0.33163555  1.0
  Os  Os3  1  0.50000000  0.50000000  0.16876875  1.0
  Os  Os4  1  0.00000000  0.00000000  0.66836445  1.0
  Ru  Ru5  1  0.00000000  0.00000000  0.00000000  1.0
  O  O6  1  0.70271681  0.70271681  0.67682460  1.0
  O  O7  1  0.29728319  0.29728319  0.67682460  1.0
  O  O8  1  0.70271681  0.70271681  0.32317540  1.0
  O  O9  1  0.19830969  0.80169031  0.16674701  1.0
  O  O10  1  0.80169031  0.19830969  0.16674701  1.0
  O  O11  1  0.80169031  0.19830969  0.83325299  1.0
  O  O12  1  0.30682494  0.30682494  0.00000000  1.0
  O  O13  1  0.18260043  0.81739957  0.50000000  1.0
  O  O14  1  0.81739957  0.18260043  0.50000000  1.0
  O  O15  1  0.69317506  0.69317506  0.00000000  1.0
  O  O16  1  0.29728319  0.29728319  0.32317540  1.0
  O  O17  1  0.19830969  0.80169031  0.83325299  1.0

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