Y5Sc3(As3Rh4)4

High-Entropy Materials HEA

MP-ID: mp-3292698 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Y5Sc3(As3Rh4)4

MP-ID

mp-3292698

Elements

Sites

Density

8.6120

g/cm³

Volume

602.54

Å³

Cell a

13.1796

Cell b

13.1796

Cell c

4.0054

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
13.44	6.5898	6.1	(2,-1,-1,0)
15.53	5.7070	6.2	(2,0,-2,0)
20.59	4.3141	19.0	(3,-1,-2,0)
23.54	3.7795	8.7	(1,0,-1,1)
27.20	3.2785	1.8	(2,0,-2,1)
28.19	3.1656	4.2	(4,-1,-3,0)
30.45	2.9353	5.0	(3,-1,-2,1)
32.46	2.7585	10.5	(3,0,-3,1)
34.24	2.6185	3.5	(5,-2,-3,0)
35.27	2.5446	100.0	(4,-2,-2,1)
35.27	2.5446	50.0	(2,2,-4,1)
36.06	2.4907	20.4	(5,-1,-4,0)
36.17	2.4836	32.1	(4,-1,-3,1)
38.75	2.3240	6.9	(4,0,-4,1)
39.48	2.2828	8.2	(5,0,-5,0)
41.09	2.1966	5.2	(6,-3,-3,0)
41.19	2.1917	6.7	(5,-2,-3,1)
41.88	2.1570	6.1	(6,-2,-4,0)
42.75	2.1151	25.6	(5,-1,-4,1)
44.18	2.0500	15.9	(6,-1,-5,0)
45.28	2.0027	49.0	(0,0,0,2)
45.75	1.9833	38.3	(5,0,-5,1)
47.19	1.9260	13.5	(6,-3,-3,1)
47.81	1.9023	45.9	(6,0,-6,0)

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Energy Properties

Formation Energy/atom

-1.08843

eV/atom

Energy/atom

-20.48936

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.4894

eV/atom

Volume/atom

16.74

Å³

c/a Ratio

0.3039

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0180

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.444

Element Family

4d-TM

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2079

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0422

J/mol·K

Ω Parameter

0.8588

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.960%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4047

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.563

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8713

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiwg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292698

Reference Citation

The crystal structure and related material properties of Y5Sc3(As3Rh4)4 were obtained from the Materials Project database (MP-ID: mp-3292698, 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_Y5Sc3(As3Rh4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.17962640
_cell_length_b   13.17962674
_cell_length_c   4.00542608
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000159
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y5Sc3(As3Rh4)4
_chemical_formula_sum   'Y5 Sc3 As12 Rh16'
_cell_volume   602.53954643
_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
  Y  Y0  1  0.18902482  0.18902482  0.50000000  1.0
  Y  Y1  1  0.81097518  0.00000000  0.50000000  1.0
  Y  Y2  1  0.00000000  0.81097518  0.50000000  1.0
  Y  Y3  1  0.33333300  0.66666700  0.00000000  1.0
  Y  Y4  1  0.66666700  0.33333300  0.00000000  1.0
  Sc  Sc5  1  0.55860336  0.55860336  0.00000000  1.0
  Sc  Sc6  1  0.44139664  1.00000000  0.00000000  1.0
  Sc  Sc7  1  1.00000000  0.44139664  0.00000000  1.0
  As  As8  1  0.82328385  0.82328385  0.00000000  1.0
  As  As9  1  0.17671615  0.00000000  0.00000000  1.0
  As  As10  1  0.00000000  0.17671615  0.00000000  1.0
  As  As11  1  0.17054124  0.48522626  0.50000000  1.0
  As  As12  1  0.51477374  0.68531498  0.50000000  1.0
  As  As13  1  0.31468502  0.82945876  0.50000000  1.0
  As  As14  1  0.68531498  0.51477374  0.50000000  1.0
  As  As15  1  0.82945876  0.31468502  0.50000000  1.0
  As  As16  1  0.48522626  0.17054124  0.50000000  1.0
  As  As17  1  0.35594444  0.35594444  0.00000000  1.0
  As  As18  1  0.64405556  0.00000000  0.00000000  1.0
  As  As19  1  0.00000000  0.64405556  0.00000000  1.0
  Rh  Rh20  1  0.71904343  0.71904343  0.50000000  1.0
  Rh  Rh21  1  0.28095657  0.00000000  0.50000000  1.0
  Rh  Rh22  1  0.00000000  0.28095657  0.50000000  1.0
  Rh  Rh23  1  0.17692172  0.37440599  0.00000000  1.0
  Rh  Rh24  1  0.62559401  0.80251573  0.00000000  1.0
  Rh  Rh25  1  0.19748427  0.82307828  0.00000000  1.0
  Rh  Rh26  1  0.80251573  0.62559401  0.00000000  1.0
  Rh  Rh27  1  0.82307828  0.19748427  0.00000000  1.0
  Rh  Rh28  1  0.37440599  0.17692172  0.00000000  1.0
  Rh  Rh29  1  0.35487496  0.48304478  0.50000000  1.0
  Rh  Rh30  1  0.51695522  0.87183117  0.50000000  1.0
  Rh  Rh31  1  0.12816883  0.64512504  0.50000000  1.0
  Rh  Rh32  1  0.87183117  0.51695522  0.50000000  1.0
  Rh  Rh33  1  0.64512504  0.12816883  0.50000000  1.0
  Rh  Rh34  1  0.48304478  0.35487496  0.50000000  1.0
  Rh  Rh35  1  0.00000000  0.00000000  0.00000000  1.0

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