ZrSc(Al3Rh)3

High-Entropy Materials HEA

MP-ID: mp-3292833 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

ZrSc(Al3Rh)3

MP-ID

mp-3292833

Elements

Sites

Density

5.1926

g/cm³

Volume

439.86

Å³

Cell a

7.4118

Cell b

7.4134

Cell c

9.2174

α Angle

90.00

β Angle

90.00

γ Angle

119.72

Space Group

P2_1/m

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
13.76	6.4371	13.0	(1,0,-1,0)
13.81	6.4103	5.1	(1,-1,0,0)
16.80	5.2783	10.8	(0,1,-1,1)
16.85	5.2627	9.1	(1,-1,0,1)
19.26	4.6087	75.8	(0,0,0,2)
23.74	3.7476	1.1	(0,1,-1,2)
23.74	3.7473	5.4	(1,0,-1,2)
23.91	3.7222	47.8	(1,1,-2,0)
24.01	3.7066	45.2	(1,-2,1,0)
24.01	3.7059	49.4	(2,-1,-1,0)
25.81	3.4514	8.0	(1,1,-2,1)
25.91	3.4390	8.5	(1,-2,1,1)
25.91	3.4384	9.8	(2,-1,-1,1)
27.72	3.2185	3.0	(2,0,-2,0)
27.84	3.2052	4.2	(2,-2,0,0)
29.39	3.0392	9.8	(0,2,-2,1)
29.39	3.0386	2.6	(2,0,-2,1)
29.51	3.0273	1.7	(2,-2,0,1)
30.88	2.8957	98.1	(1,1,-2,2)
30.96	2.8884	100.0	(1,-2,1,2)
30.96	2.8880	93.4	(2,-1,-1,2)
32.28	2.7729	2.9	(0,1,-1,3)
32.31	2.7707	2.1	(1,-1,0,3)
33.97	2.6388	8.2	(2,0,-2,2)

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Energy Properties

Formation Energy/atom

-0.87910

eV/atom

Energy/atom

-12.81809

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.8181

eV/atom

Volume/atom

15.71

Å³

c/a Ratio

1.2436

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Al · 0.643

Element Family

PostTransition-Noble

Solute Fraction

0.357

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9911

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2403

J/mol·K

Ω Parameter

0.4113

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.542%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3084

smaller = more stable mixing

VEC

4.357

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.268

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7150

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjbl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292833

Reference Citation

The crystal structure and related material properties of ZrSc(Al3Rh)3 were obtained from the Materials Project database (MP-ID: mp-3292833, 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_ZrSc(Al3Rh)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.41179548
_cell_length_b   7.41338170
_cell_length_c   9.21738302
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.71632814
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc(Al3Rh)3
_chemical_formula_sum   'Zr2 Sc2 Al18 Rh6'
_cell_volume   439.85789042
_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
  Zr  Zr0  1  0.99425213  0.67233388  0.25000000  1.0
  Zr  Zr1  1  0.00574787  0.32766612  0.75000000  1.0
  Sc  Sc2  1  0.67071087  0.99274526  0.25000000  1.0
  Sc  Sc3  1  0.32928913  0.00725474  0.75000000  1.0
  Al  Al4  1  0.12459762  0.12318118  0.25000000  1.0
  Al  Al5  1  0.87540238  0.87681882  0.75000000  1.0
  Al  Al6  1  0.99717106  0.33437824  0.07637677  1.0
  Al  Al7  1  0.00282894  0.66562176  0.92362323  1.0
  Al  Al8  1  0.00282894  0.66562176  0.57637677  1.0
  Al  Al9  1  0.33515326  0.99845319  0.42362027  1.0
  Al  Al10  1  0.99717106  0.33437824  0.42362323  1.0
  Al  Al11  1  0.66484674  0.00154681  0.57637973  1.0
  Al  Al12  1  0.66484674  0.00154681  0.92362027  1.0
  Al  Al13  1  0.33515326  0.99845319  0.07637973  1.0
  Al  Al14  1  0.33162249  0.33174408  0.55646292  1.0
  Al  Al15  1  0.66837751  0.66825592  0.44353708  1.0
  Al  Al16  1  0.66837751  0.66825592  0.05646292  1.0
  Al  Al17  1  0.33162249  0.33174408  0.94353708  1.0
  Al  Al18  1  0.33688319  0.55199854  0.25000000  1.0
  Al  Al19  1  0.66311681  0.44800146  0.75000000  1.0
  Al  Al20  1  0.55584545  0.34168410  0.25000000  1.0
  Al  Al21  1  0.44415455  0.65831590  0.75000000  1.0
  Rh  Rh22  1  0.67281800  0.32741645  0.99936444  1.0
  Rh  Rh23  1  0.32718200  0.67258355  0.00063556  1.0
  Rh  Rh24  1  0.32718200  0.67258355  0.49936444  1.0
  Rh  Rh25  1  0.67281800  0.32741645  0.50063556  1.0
  Rh  Rh26  1  0.00000000  0.00000000  0.00000000  1.0
  Rh  Rh27  1  0.00000000  0.00000000  0.50000000  1.0

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