RuSO5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202021 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

RuSO5

MP-ID

mp-3202021

Elements

Sites

Density

4.2272

g/cm³

Volume

167.45

Å³

Cell a

5.1765

Cell b

5.1765

Cell c

7.3419

α Angle

108.86

β Angle

108.86

γ Angle

100.01

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

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
18.48	4.8002	100.0	(1,0,-1)
19.06	4.6558	23.6	(1,0,0)
22.42	3.9658	32.3	(1,-1,0)
26.50	3.3630	12.3	(1,-1,1)
26.80	3.3271	13.7	(1,0,-2)
28.01	3.1857	72.0	(1,0,1)
28.13	3.1727	7.0	(0,0,2)
29.63	3.0149	39.5	(1,1,-2)
31.10	2.8754	4.2	(1,1,0)
35.25	2.5464	6.9	(2,0,-1)
36.26	2.4774	35.0	(1,-1,2)
37.13	2.4213	32.9	(2,-1,-1)
37.47	2.4001	12.8	(2,0,-2)
38.68	2.3279	5.8	(2,0,0)
38.94	2.3128	9.3	(1,0,-3)
42.14	2.1442	4.6	(2,-1,-2)
42.97	2.1049	6.7	(2,-1,1)
43.41	2.0845	9.3	(1,2,-1)
43.41	2.0845	9.3	(2,1,-1)
45.76	1.9829	7.8	(2,-2,0)
46.62	1.9484	17.7	(2,1,-3)
46.72	1.9444	3.8	(2,0,1)
51.20	1.7843	3.2	(2,-1,-3)
52.62	1.7393	5.8	(1,1,2)

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Energy Properties

Formation Energy/atom

-1.22227

eV/atom

Energy/atom

-10.26816

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.2682

eV/atom

Volume/atom

11.96

Å³

c/a Ratio

1.4183

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.714

Element Family

Metalloid-Nonmetal

Solute Fraction

0.286

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7963

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6205

J/mol·K

Ω Parameter

1.3330

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.103%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4851

smaller = more stable mixing

VEC

4.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.320

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7248

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.616

Family

O-rich Multi-Component

Matrix Element

O · 0.714

Related Tasks

Related computation task IDs (1)

aaahaesr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202021

Reference Citation

The crystal structure and related material properties of RuSO5 were obtained from the Materials Project database (MP-ID: mp-3202021, 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_RuSO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17653131
_cell_length_b   5.17653152
_cell_length_c   7.34191455
_cell_angle_alpha   108.86263094
_cell_angle_beta   108.86262761
_cell_angle_gamma   100.01167537
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RuSO5
_chemical_formula_sum   'Ru2 S2 O10'
_cell_volume   167.44518400
_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
  Ru  Ru0  1  0.00000000  0.50000000  0.50000000  1.0
  Ru  Ru1  1  0.50000000  0.00000000  0.00000000  1.0
  S  S2  1  0.08377517  0.91622483  0.25000000  1.0
  S  S3  1  0.91622483  0.08377517  0.75000000  1.0
  O  O4  1  0.68696622  0.31303378  0.25000000  1.0
  O  O5  1  0.31303378  0.68696622  0.75000000  1.0
  O  O6  1  0.76574965  0.80602424  0.14500362  1.0
  O  O7  1  0.19397576  0.23425035  0.35499638  1.0
  O  O8  1  0.23425035  0.19397576  0.85499638  1.0
  O  O9  1  0.80602424  0.76574965  0.64500362  1.0
  O  O10  1  0.17814352  0.79450659  0.40607571  1.0
  O  O11  1  0.20549341  0.82185648  0.09392429  1.0
  O  O12  1  0.82185648  0.20549341  0.59392429  1.0
  O  O13  1  0.79450659  0.17814352  0.90607571  1.0

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