Li3(RuO3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-675354 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Li3(RuO3)2

MP-ID

mp-675354

Elements

Sites

Density

5.6065

g/cm³

Volume

188.94

Å³

Cell a

6.1574

Cell b

6.1574

Cell c

6.1288

α Angle

79.96

β Angle

79.96

γ Angle

119.86

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

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
16.64	5.3285	55.1	(1,-1,0)
19.46	4.5624	88.2	(1,0,1)
26.73	3.3353	34.0	(1,0,-1)
30.78	2.9052	100.0	(2,-1,1)
30.91	2.8927	47.7	(1,1,0)
31.13	2.8731	47.9	(0,0,2)
33.64	2.6643	7.2	(2,-2,0)
33.92	2.6430	1.2	(2,0,1)
35.30	2.5423	15.0	(2,0,0)
35.50	2.5289	15.3	(1,-1,2)
35.57	2.5242	12.3	(1,1,2)
35.96	2.4974	23.9	(2,-1,-1)
39.50	2.2812	9.7	(2,0,2)
44.88	2.0195	7.2	(2,1,1)
45.20	2.0061	7.3	(1,0,3)
46.23	1.9636	9.8	(3,-2,1)
46.33	1.9597	6.4	(3,-1,0)
46.48	1.9536	6.5	(2,-2,2)
49.76	1.8324	6.6	(3,-1,2)
50.06	1.8221	4.3	(3,-2,-1)
51.33	1.7799	52.0	(3,0,1)
51.45	1.7762	26.2	(3,-3,0)
51.62	1.7708	52.1	(2,-1,3)
52.09	1.7559	25.6	(1,1,-2)

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Energy Properties

Formation Energy/atom

-1.43794

eV/atom

Energy/atom

-6.34369

eV/atom

Energy above Hull

0.3706

eV/atom

Uncorrected Energy

-5.9690

eV/atom

Volume/atom

8.59

Å³

c/a Ratio

0.9954

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010590

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.545

Element Family

Metalloid-Nonmetal

Solute Fraction

0.455

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9949

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2718

J/mol·K

Ω Parameter

0.4290

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.270%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0614

smaller = more stable mixing

VEC

3.909

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.101

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9056

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.340

Family

O-rich Multi-Component

Matrix Element

O · 0.545

Related Tasks

Related computation task IDs (2)

aaacbybk aaaeafhw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-675354

Reference Citation

The crystal structure and related material properties of Li3(RuO3)2 were obtained from the Materials Project database (MP-ID: mp-675354, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Li3(RuO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.15734961
_cell_length_b   6.15734961
_cell_length_c   6.12883211
_cell_angle_alpha   79.96257456
_cell_angle_beta   79.96257456
_cell_angle_gamma   119.85576974
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3(RuO3)2
_chemical_formula_sum   'Li6 Ru4 O12'
_cell_volume   188.94012263
_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
  Li  Li0  1  0.60453500  0.39546500  0.25000000  1.0
  Li  Li1  1  0.74698700  0.25301300  0.75000000  1.0
  Li  Li2  1  0.50000000  0.00000000  0.50000000  1.0
  Li  Li3  1  0.25301300  0.74698700  0.25000000  1.0
  Li  Li4  1  0.39546500  0.60453500  0.75000000  1.0
  Li  Li5  1  0.00000000  0.50000000  0.00000000  1.0
  Ru  Ru6  1  0.84245400  0.67648600  0.50099000  1.0
  Ru  Ru7  1  0.67648600  0.84245400  0.00099000  1.0
  Ru  Ru8  1  0.32351400  0.15754600  0.99901000  1.0
  Ru  Ru9  1  0.15754600  0.32351400  0.49901000  1.0
  O  O10  1  0.95903300  0.80327000  0.13141700  1.0
  O  O11  1  0.88083600  0.38994900  0.38484500  1.0
  O  O12  1  0.69399800  0.54207500  0.87041100  1.0
  O  O13  1  0.61005100  0.11916400  0.11515500  1.0
  O  O14  1  0.80327000  0.95903300  0.63141700  1.0
  O  O15  1  0.45792500  0.30600200  0.62958900  1.0
  O  O16  1  0.54207500  0.69399800  0.37041100  1.0
  O  O17  1  0.19673000  0.04096700  0.36858300  1.0
  O  O18  1  0.38994900  0.88083600  0.88484500  1.0
  O  O19  1  0.30600200  0.45792500  0.12958900  1.0
  O  O20  1  0.11916400  0.61005100  0.61515500  1.0
  O  O21  1  0.04096700  0.19673000  0.86858300  1.0

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