Ba2RuO4

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025237 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Ba2RuO4

MP-ID

mp-1025237

Elements

Sites

Density

6.7296

g/cm³

Volume

108.50

Å³

Cell a

4.0143

Cell b

4.0143

Cell c

7.3070

α Angle

105.94

β Angle

105.94

γ Angle

90.00

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
13.15	6.7331	12.2	(0,0,1)
23.12	3.8470	2.1	(0,1,-1)
23.12	3.8470	2.1	(1,0,0)
26.48	3.3666	8.1	(0,0,2)
29.86	2.9923	41.7	(0,1,-2)
29.86	2.9923	41.7	(0,1,1)
29.86	2.9923	83.4	(1,0,1)
31.52	2.8386	100.0	(1,1,-1)
40.18	2.2444	22.5	(0,0,3)
40.33	2.2365	8.0	(0,1,-3)
40.33	2.2365	8.0	(1,0,2)
41.62	2.1701	23.0	(1,-1,2)
45.17	2.0072	24.8	(0,2,-1)
45.17	2.0072	24.8	(2,0,-1)
51.94	1.7605	28.1	(1,-1,3)
52.77	1.7348	1.5	(0,1,-4)
52.77	1.7348	1.5	(0,1,3)
52.77	1.7348	3.0	(1,0,3)
53.12	1.7240	2.4	(0,2,-3)
53.12	1.7240	2.4	(2,0,1)
54.51	1.6833	5.9	(0,0,4)
55.10	1.6669	30.3	(1,-2,2)
55.10	1.6669	30.3	(2,-1,1)
62.03	1.4961	11.6	(0,2,-4)

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Energy Properties

Formation Energy/atom

-2.39129

eV/atom

Energy/atom

-7.09189

eV/atom

Energy above Hull

0.0006

eV/atom

Uncorrected Energy

-16.8701

eV/atom

Volume/atom

15.50

Å³

c/a Ratio

1.8202

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0233

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.018650

μB/Å³

Elastic Properties

K_VRH

96.473

GPa

G_VRH

52.327

GPa

Young's Modulus E

132.945

GPa

Poisson Ratio ν

0.270

Pugh Ratio K/G

1.844

Vickers Hardness Est.

6.900

GPa

Ductility

Brittle

Anisotropy

0.095

Lame λ

61.588

GPa

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

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

59.289%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1212

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

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.508

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0950

Homogeneous Poisson ν

0.2700

Debye Temperature

604.8

Sound Velocity

3,103.2

m/s

Homogeneity

0.2700

Related Tasks

Related computation task IDs (5)

aaadonbn aaadvsts aaaemkwf aaaepnia aaafibwf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025237

Reference Citation

The crystal structure and related material properties of Ba2RuO4 were obtained from the Materials Project database (MP-ID: mp-1025237, 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_Ba2RuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01430036
_cell_length_b   4.01431842
_cell_length_c   7.30700426
_cell_angle_alpha   105.94353060
_cell_angle_beta   105.94345280
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2RuO4
_chemical_formula_sum   'Ba2 Ru1 O4'
_cell_volume   108.50215041
_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
  Ba  Ba0  1  0.35486968  0.35486968  0.70974137  1.0
  Ba  Ba1  1  0.64513032  0.64513032  0.29025863  1.0
  Ru  Ru2  1  -0.00000000  -0.00000000  -0.00000000  1.0
  O  O3  1  0.15276602  0.15276602  0.30553205  1.0
  O  O4  1  0.84723398  0.84723398  0.69446795  1.0
  O  O5  1  -0.00000000  0.50000000  -0.00000000  1.0
  O  O6  1  0.50000000  -0.00000000  -0.00000000  1.0

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