Yb6Sc4Al12Ir7

High-Entropy Materials HEA

MP-ID: mp-3293033 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Yb6Sc4Al12Ir7

MP-ID

mp-3293033

Elements

Sites

Density

9.0991

g/cm³

Volume

526.93

Å³

Cell a

9.0662

Cell b

9.0662

Cell c

9.0662

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

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
13.81	6.4107	1.7	(1,1,0)
19.58	4.5331	16.7	(2,1,1)
23.01	3.8658	5.0	(1,2,0)
23.01	3.8658	3.6	(2,2,1)
24.04	3.7012	12.4	(2,0,0)
27.83	3.2054	100.0	(2,2,0)
30.39	2.9415	39.5	(3,1,1)
34.26	2.6172	33.1	(3,1,0)
36.41	2.4675	31.2	(0,3,0)
36.41	2.4675	14.2	(2,2,-1)
39.77	2.2665	82.4	(2,4,2)
39.77	2.2665	41.2	(2,0,-2)
41.67	2.1672	1.6	(2,4,1)
41.67	2.1672	1.6	(4,3,2)
42.29	2.1369	8.0	(4,1,1)
47.01	1.9329	27.0	(4,2,0)
49.24	1.8506	13.5	(0,4,0)
49.24	1.8506	4.5	(4,0,0)
50.86	1.7954	1.1	(2,5,2)
50.86	1.7954	8.3	(5,3,3)
51.39	1.7780	1.9	(3,5,2)
53.48	1.7133	1.9	(5,1,2)
55.01	1.6692	2.7	(1,5,1)
55.01	1.6692	13.1	(4,2,-1)

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Energy Properties

Formation Energy/atom

-0.97799

eV/atom

Energy/atom

-25.53215

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.5322

eV/atom

Volume/atom

18.17

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0092

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.414

Element Family

PostTransition-Noble

Solute Fraction

0.586

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3074

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8700

J/mol·K

Ω Parameter

0.7963

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.772%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3827

smaller = more stable mixing

VEC

6.724

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.810

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9431

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjjd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293033

Reference Citation

The crystal structure and related material properties of Yb6Sc4Al12Ir7 were obtained from the Materials Project database (MP-ID: mp-3293033, 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_Yb6Sc4Al12Ir7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.06615046
_cell_length_b   9.06615132
_cell_length_c   9.06615119
_cell_angle_alpha   60.00000046
_cell_angle_beta   59.99999735
_cell_angle_gamma   60.00000134
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb6Sc4Al12Ir7
_chemical_formula_sum   'Yb6 Sc4 Al12 Ir7'
_cell_volume   526.93111281
_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
  Yb  Yb0  1  0.70137267  0.70137267  0.29862733  1.0
  Yb  Yb1  1  0.29862733  0.70137267  0.29862733  1.0
  Yb  Yb2  1  0.70137267  0.29862733  0.29862733  1.0
  Yb  Yb3  1  0.29862733  0.29862733  0.70137267  1.0
  Yb  Yb4  1  0.70137267  0.29862733  0.70137267  1.0
  Yb  Yb5  1  0.29862733  0.70137267  0.70137267  1.0
  Sc  Sc6  1  0.88155331  0.88155331  0.35534107  1.0
  Sc  Sc7  1  0.88155331  0.35534107  0.88155331  1.0
  Sc  Sc8  1  0.35534107  0.88155331  0.88155331  1.0
  Sc  Sc9  1  0.88155331  0.88155331  0.88155331  1.0
  Al  Al10  1  0.12136835  0.12136835  0.63589395  1.0
  Al  Al11  1  0.12136835  0.63589395  0.12136835  1.0
  Al  Al12  1  0.63589395  0.12136835  0.12136835  1.0
  Al  Al13  1  0.12136835  0.12136835  0.12136835  1.0
  Al  Al14  1  0.67213394  0.67213394  0.98359718  1.0
  Al  Al15  1  0.67213394  0.98359718  0.67213394  1.0
  Al  Al16  1  0.98359718  0.67213394  0.67213394  1.0
  Al  Al17  1  0.67213394  0.67213394  0.67213394  1.0
  Al  Al18  1  0.32641481  0.32641481  0.02075656  1.0
  Al  Al19  1  0.32641481  0.02075656  0.32641481  1.0
  Al  Al20  1  0.02075656  0.32641481  0.32641481  1.0
  Al  Al21  1  0.32641481  0.32641481  0.32641481  1.0
  Ir  Ir22  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir23  1  0.00222409  0.00222409  0.49777591  1.0
  Ir  Ir24  1  0.49777591  0.00222409  0.49777591  1.0
  Ir  Ir25  1  0.00222409  0.49777591  0.49777591  1.0
  Ir  Ir26  1  0.49777591  0.49777591  0.00222409  1.0
  Ir  Ir27  1  0.00222409  0.49777591  0.00222409  1.0
  Ir  Ir28  1  0.49777591  0.00222409  0.00222409  1.0

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