Sr2CuRh3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203017 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Sr2CuRh3

MP-ID

mp-3203017

Elements

Sites

Density

8.0236

g/cm³

Volume

113.31

Å³

Cell a

5.4467

Cell b

5.4166

Cell c

5.4467

α Angle

59.82

β Angle

60.00

γ Angle

59.82

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
19.98	4.4431	3.2	(0,0,1)
19.98	4.4431	6.3	(1,0,0)
20.13	4.4103	21.6	(0,1,0)
23.16	3.8407	2.8	(1,1,0)
32.89	2.7234	14.4	(1,0,-1)
32.89	2.7234	7.2	(2,1,1)
33.08	2.7082	16.3	(0,1,-1)
33.08	2.7082	32.6	(1,2,1)
38.78	2.3219	97.4	(2,1,0)
38.87	2.3172	100.0	(1,1,-1)
38.87	2.3172	20.0	(2,0,1)
39.03	2.3078	21.6	(1,2,0)
39.03	2.3078	43.2	(1,-1,1)
40.61	2.2215	31.1	(0,0,2)
40.61	2.2215	62.2	(2,0,0)
40.93	2.2052	27.5	(0,2,0)
47.34	1.9203	5.7	(2,2,0)
47.34	1.9203	11.4	(2,0,2)
51.93	1.7607	1.3	(0,1,-2)
51.93	1.7607	2.6	(2,3,2)
58.72	1.5723	1.3	(0,1,3)
58.72	1.5723	1.3	(3,1,0)
58.72	1.5723	1.3	(3,2,3)
58.84	1.5694	6.2	(1,1,-2)

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Energy Properties

Formation Energy/atom

-0.23334

eV/atom

Energy/atom

-19.15780

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.1578

eV/atom

Volume/atom

18.88

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.2738

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011240

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

3.0539

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.574%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5975

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.667

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.465

Family

Rh-rich Multi-Component

Matrix Element

Rh · 0.500

Related Tasks

Related computation task IDs (1)

aaahagez

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203017

Reference Citation

The crystal structure and related material properties of Sr2CuRh3 were obtained from the Materials Project database (MP-ID: mp-3203017, 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_Sr2CuRh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44671163
_cell_length_b   5.41660116
_cell_length_c   5.44671225
_cell_angle_alpha   59.81594956
_cell_angle_beta   60.00000798
_cell_angle_gamma   59.81593977
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CuRh3
_chemical_formula_sum   'Sr2 Cu1 Rh3'
_cell_volume   113.30964461
_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
  Sr  Sr0  1  0.24780758  0.25657825  0.24780758  1.0
  Sr  Sr1  1  0.00219242  0.99342175  0.00219242  1.0
  Cu  Cu2  1  0.62500000  0.12500000  0.62500000  1.0
  Rh  Rh3  1  0.62500000  0.62500000  0.12500000  1.0
  Rh  Rh4  1  0.12500000  0.62500000  0.62500000  1.0
  Rh  Rh5  1  0.62500000  0.62500000  0.62500000  1.0

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