Rb3(RuO4)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296002 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Rb3(RuO4)2

MP-ID

mp-3296002

Elements

Sites

Density

4.0736

g/cm³

Volume

239.10

Å³

Cell a

8.2455

Cell b

8.2455

Cell c

8.2455

α Angle

43.29

β Angle

43.29

γ Angle

43.29

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
17.29	5.1282	6.4	(1,0,0)
18.62	4.7666	2.3	(1,1,0)
23.19	3.8356	1.3	(2,1,1)
23.86	3.7300	2.8	(2,2,2)
26.12	3.4112	100.0	(2,2,1)
29.36	3.0417	87.6	(1,0,-1)
32.77	2.7333	1.8	(3,2,2)
34.99	2.5641	2.0	(2,0,0)
36.12	2.4867	1.8	(3,3,3)
36.36	2.4708	2.2	(3,3,2)
37.75	2.3833	1.2	(2,2,0)
39.70	2.2702	41.9	(3,1,1)
43.96	2.0599	26.1	(4,3,3)
50.14	1.8194	30.1	(3,2,0)
52.08	1.7561	5.6	(2,-1,-1)
52.08	1.7561	11.2	(1,1,-2)
53.74	1.7056	11.5	(4,4,2)
57.21	1.6102	1.8	(5,3,3)
58.01	1.5900	1.2	(5,4,3)
60.91	1.5209	15.6	(2,0,-2)
62.22	1.4920	2.1	(5,5,5)
62.42	1.4877	3.3	(2,5,3)
62.42	1.4877	16.3	(5,3,2)
67.42	1.3891	4.6	(4,0,1)

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Energy Properties

Formation Energy/atom

-1.39410

eV/atom

Energy/atom

-12.19579

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.1958

eV/atom

Volume/atom

18.39

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9994

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012540

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9251

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6915

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

64.702%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0900

smaller = more stable mixing

VEC

3.923

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8421

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.540

Family

O-rich Multi-Component

Matrix Element

O · 0.615

Related Tasks

Related computation task IDs (1)

aaahfnti

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296002

Reference Citation

The crystal structure and related material properties of Rb3(RuO4)2 were obtained from the Materials Project database (MP-ID: mp-3296002, 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_Rb3(RuO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.24554150
_cell_length_b   8.24554158
_cell_length_c   8.24554149
_cell_angle_alpha   43.29462178
_cell_angle_beta   43.29462226
_cell_angle_gamma   43.29462430
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb3(RuO4)2
_chemical_formula_sum   'Rb3 Ru2 O8'
_cell_volume   239.09573021
_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
  Rb  Rb0  1  0.00000000  0.00000000  0.00000000  1.0
  Rb  Rb1  1  0.79851181  0.79851181  0.79851181  1.0
  Rb  Rb2  1  0.20148819  0.20148819  0.20148819  1.0
  Ru  Ru3  1  0.59346652  0.59346652  0.59346652  1.0
  Ru  Ru4  1  0.40653348  0.40653348  0.40653348  1.0
  O  O5  1  0.27795030  0.74583084  0.27795030  1.0
  O  O6  1  0.27795030  0.27795030  0.74583084  1.0
  O  O7  1  0.74583084  0.27795030  0.27795030  1.0
  O  O8  1  0.72204970  0.25416916  0.72204970  1.0
  O  O9  1  0.72204970  0.72204970  0.25416916  1.0
  O  O10  1  0.25416916  0.72204970  0.72204970  1.0
  O  O11  1  0.67149373  0.67149373  0.67149373  1.0
  O  O12  1  0.32850627  0.32850627  0.32850627  1.0

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