Y4ScIr2Rh

High-Entropy Materials HEA

MP-ID: mp-3295186 · Space group: P4/ncc (#130)

Materials Project API

Basic Information

Formula

Y4ScIr2Rh

MP-ID

mp-3295186

Elements

Sites

Density

8.1158

g/cm³

Volume

726.70

Å³

Cell a

10.7377

Cell b

10.7377

Cell c

6.3028

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/ncc

Point Group

4/mmm

Crystal System

Tetragonal

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
16.51	5.3688	1.1	(2,0,0)
23.29	3.8197	100.0	(2,1,1)
26.25	3.3955	24.1	(3,1,0)
28.32	3.1514	15.3	(0,0,2)
29.54	3.0239	5.1	(1,0,2)
29.89	2.9893	42.2	(3,1,1)
30.72	2.9107	4.4	(1,1,2)
32.96	2.7178	8.1	(2,0,2)
33.27	2.6926	63.0	(3,2,1)
33.38	2.6844	5.7	(4,0,0)
34.03	2.6347	43.2	(2,1,2)
35.47	2.5309	12.6	(3,3,0)
37.36	2.4069	63.1	(4,1,1)
37.46	2.4010	48.1	(4,2,0)
38.04	2.3653	16.6	(3,0,2)
38.99	2.3099	45.7	(3,1,2)
40.19	2.2437	11.2	(4,2,1)
41.73	2.1645	10.8	(3,2,2)
42.95	2.1058	7.4	(5,1,0)
44.33	2.0435	25.8	(4,0,2)
44.57	2.0328	3.3	(4,3,1)
45.99	1.9733	14.6	(3,3,2)
47.22	1.9248	50.6	(2,1,3)
47.85	1.9011	48.8	(5,2,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.87054

eV/atom

Energy/atom

-28.55902

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.5590

eV/atom

Volume/atom

22.71

Å³

c/a Ratio

0.5870

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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

Y · 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

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

0.3863

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.850%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4764

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-54.586

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmny

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295186

Reference Citation

The crystal structure and related material properties of Y4ScIr2Rh were obtained from the Materials Project database (MP-ID: mp-3295186, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Y4ScIr2Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.73764652
_cell_length_b   10.73764652
_cell_length_c   6.30281851
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y4ScIr2Rh
_chemical_formula_sum   'Y16 Sc4 Ir8 Rh4'
_cell_volume   726.69639858
_cell_formula_units_Z   4
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  0.28654408  0.08639275  0.38437232  1.0
  Y  Y1  1  0.28654408  0.91360725  0.88437232  1.0
  Y  Y2  1  0.71345592  0.08639275  0.88437232  1.0
  Y  Y3  1  0.71345592  0.91360725  0.38437232  1.0
  Y  Y4  1  0.58639275  0.78654408  0.88437232  1.0
  Y  Y5  1  0.58639275  0.21345592  0.38437232  1.0
  Y  Y6  1  0.41360725  0.78654408  0.38437232  1.0
  Y  Y7  1  0.41360725  0.21345592  0.88437232  1.0
  Y  Y8  1  0.21345592  0.41360725  0.61562768  1.0
  Y  Y9  1  0.21345592  0.58639275  0.11562768  1.0
  Y  Y10  1  0.78654408  0.41360725  0.11562768  1.0
  Y  Y11  1  0.78654408  0.58639275  0.61562768  1.0
  Y  Y12  1  0.91360725  0.71345592  0.11562768  1.0
  Y  Y13  1  0.91360725  0.28654408  0.61562768  1.0
  Y  Y14  1  0.08639275  0.71345592  0.61562768  1.0
  Y  Y15  1  0.08639275  0.28654408  0.11562768  1.0
  Sc  Sc16  1  0.00000000  0.00000000  0.50000000  1.0
  Sc  Sc17  1  0.00000000  0.00000000  0.00000000  1.0
  Sc  Sc18  1  0.50000000  0.50000000  0.00000000  1.0
  Sc  Sc19  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir20  1  0.85242693  0.14757307  0.25000000  1.0
  Ir  Ir21  1  0.85242693  0.85242693  0.75000000  1.0
  Ir  Ir22  1  0.14757307  0.14757307  0.75000000  1.0
  Ir  Ir23  1  0.14757307  0.85242693  0.25000000  1.0
  Ir  Ir24  1  0.64757307  0.35242693  0.75000000  1.0
  Ir  Ir25  1  0.64757307  0.64757307  0.25000000  1.0
  Ir  Ir26  1  0.35242693  0.35242693  0.25000000  1.0
  Ir  Ir27  1  0.35242693  0.64757307  0.75000000  1.0
  Rh  Rh28  1  0.50000000  0.00000000  0.13246275  1.0
  Rh  Rh29  1  0.50000000  0.00000000  0.63246275  1.0
  Rh  Rh30  1  0.00000000  0.50000000  0.86753725  1.0
  Rh  Rh31  1  0.00000000  0.50000000  0.36753725  1.0

Get direct link