Zr3Sc(Al3Rh)6

High-Entropy Materials HEA

MP-ID: mp-3292384 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Zr3Sc(Al3Rh)6

MP-ID

mp-3292384

Elements

Sites

Density

5.3796

g/cm³

Volume

438.85

Å³

Cell a

7.4136

Cell b

7.4140

Cell c

9.1919

α Angle

90.00

β Angle

90.00

γ Angle

119.70

Space Group

Point Group

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
9.62	9.1919	4.6	(0,0,0,1)
13.75	6.4396	9.5	(1,0,-1,0)
13.81	6.4109	9.6	(1,-1,0,0)
16.81	5.2743	13.0	(0,1,-1,1)
16.81	5.2741	3.8	(1,0,-1,1)
16.86	5.2583	2.6	(1,-1,0,1)
19.31	4.5960	54.4	(0,0,0,2)
23.79	3.7409	3.7	(1,0,-1,2)
23.82	3.7353	2.4	(1,-1,0,2)
23.90	3.7236	39.5	(1,1,-2,0)
24.01	3.7070	38.9	(1,-2,1,0)
24.01	3.7068	40.8	(2,-1,-1,0)
25.82	3.4512	12.8	(1,1,-2,1)
25.92	3.4379	13.9	(1,-2,1,1)
25.92	3.4378	14.8	(2,-1,-1,1)
27.71	3.2198	2.1	(2,0,-2,0)
27.83	3.2055	5.9	(2,-2,0,0)
29.39	3.0389	9.3	(0,2,-2,1)
29.39	3.0388	5.1	(2,0,-2,1)
30.91	2.8932	100.0	(1,1,-2,2)
30.99	2.8854	98.5	(1,-2,1,2)
30.99	2.8853	95.2	(2,-1,-1,2)
32.36	2.7668	3.6	(0,1,-1,3)
32.36	2.7668	1.4	(1,0,-1,3)

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Energy Properties

Formation Energy/atom

-0.88237

eV/atom

Energy/atom

-13.22676

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.2268

eV/atom

Volume/atom

15.67

Å³

c/a Ratio

1.2399

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

0.9725

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0850

J/mol·K

Ω Parameter

0.3883

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.435%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3096

smaller = more stable mixing

VEC

4.393

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.570

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7015

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfike

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292384

Reference Citation

The crystal structure and related material properties of Zr3Sc(Al3Rh)6 were obtained from the Materials Project database (MP-ID: mp-3292384, 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_Zr3Sc(Al3Rh)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.41361218
_cell_length_b   7.41401532
_cell_length_c   9.19191739
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.70219271
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Sc(Al3Rh)6
_chemical_formula_sum   'Zr3 Sc1 Al18 Rh6'
_cell_volume   438.84944786
_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
  Zr  Zr0  1  0.99382748  0.67257180  0.25000000  1.0
  Zr  Zr1  1  0.00745720  0.32929903  0.75000000  1.0
  Zr  Zr2  1  0.67017487  0.99210099  0.25000000  1.0
  Sc  Sc3  1  0.32806278  0.00696234  0.75000000  1.0
  Al  Al4  1  0.12292819  0.12312828  0.25000000  1.0
  Al  Al5  1  0.87606279  0.87756419  0.75000000  1.0
  Al  Al6  1  0.99775950  0.33455120  0.07641686  1.0
  Al  Al7  1  0.00303629  0.66574439  0.92309126  1.0
  Al  Al8  1  0.00303629  0.66574439  0.57690874  1.0
  Al  Al9  1  0.33475141  0.99848745  0.42418723  1.0
  Al  Al10  1  0.99775950  0.33455120  0.42358314  1.0
  Al  Al11  1  0.66494905  0.00243266  0.57721185  1.0
  Al  Al12  1  0.66494905  0.00243266  0.92278815  1.0
  Al  Al13  1  0.33475141  0.99848745  0.07581277  1.0
  Al  Al14  1  0.33152117  0.33142977  0.55695651  1.0
  Al  Al15  1  0.66796497  0.66779618  0.44498506  1.0
  Al  Al16  1  0.66796497  0.66779618  0.05501494  1.0
  Al  Al17  1  0.33152117  0.33142977  0.94304349  1.0
  Al  Al18  1  0.33863135  0.55283149  0.25000000  1.0
  Al  Al19  1  0.66332171  0.44647330  0.75000000  1.0
  Al  Al20  1  0.55460706  0.33877886  0.25000000  1.0
  Al  Al21  1  0.44477118  0.65911749  0.75000000  1.0
  Rh  Rh22  1  0.67344565  0.32759966  0.00048441  1.0
  Rh  Rh23  1  0.32738849  0.67297143  0.00106616  1.0
  Rh  Rh24  1  0.32738849  0.67297143  0.49893384  1.0
  Rh  Rh25  1  0.67344565  0.32759966  0.49951559  1.0
  Rh  Rh26  1  0.99926366  0.99957487  0.00050734  1.0
  Rh  Rh27  1  0.99926366  0.99957487  0.49949266  1.0

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