MgRuO3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1016829 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

MgRuO3

MP-ID

mp-1016829

Elements

Sites

Density

4.9160

g/cm³

Volume

58.56

Å³

Cell a

3.8834

Cell b

3.8834

Cell c

3.8834

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 11)

2θ	d (Å)	I	hkl
22.90	3.8834	90.2	(1,0,0)
32.61	2.7459	100.0	(1,1,0)
40.22	2.2421	2.6	(1,1,1)
46.79	1.9417	43.2	(2,0,0)
52.71	1.7367	33.7	(2,1,0)
58.19	1.5854	38.8	(2,1,1)
68.32	1.3730	24.6	(2,2,0)
73.10	1.2945	14.9	(3,0,0)
77.77	1.2280	16.6	(3,1,0)
82.36	1.1709	2.1	(3,1,1)
86.90	1.1210	8.1	(2,2,2)

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Energy Properties

Formation Energy/atom

-1.45594

eV/atom

Energy/atom

-6.60569

eV/atom

Energy above Hull

0.6340

eV/atom

Uncorrected Energy

-6.1935

eV/atom

Volume/atom

11.71

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0197

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.034490

μB/Å³

Elastic Properties

K_VRH

161.797

GPa

G_VRH

43.417

GPa

Young's Modulus E

119.557

GPa

Poisson Ratio ν

0.377

Pugh Ratio K/G

3.727

Vickers Hardness Est.

0.896

GPa

Ductility

Brittle

Anisotropy

4.489

Lame λ

132.852

GPa

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

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.9849

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.788%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8721

smaller = more stable mixing

VEC

4.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.927

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.374

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

4.4890

Homogeneous Poisson ν

0.3770

Debye Temperature

489.7

Sound Velocity

3,353.5

m/s

Homogeneity

0.3770

Related Tasks

Related computation task IDs (2)

aaacfwiv aaaddggd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016829

Reference Citation

The crystal structure and related material properties of MgRuO3 were obtained from the Materials Project database (MP-ID: mp-1016829, 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_MgRuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.88334600
_cell_length_b   3.88334600
_cell_length_c   3.88334600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgRuO3
_chemical_formula_sum   'Mg1 Ru1 O3'
_cell_volume   58.56231842
_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  0.00000000  0.00000000  0.00000000  1.0
  Ru  Ru1  1  0.50000000  0.50000000  0.50000000  1.0
  O  O2  1  0.50000000  0.50000000  0.00000000  1.0
  O  O3  1  0.50000000  0.00000000  0.50000000  1.0
  O  O4  1  0.00000000  0.50000000  0.50000000  1.0

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