Dy6Sc4Al12Ir7

高熵材料 HEA

MP-ID: mp-3293557 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Dy6Sc4Al12Ir7

MP-ID

mp-3293557

Elements

Sites

Density

8.9248

g/cm³

Volume

525.46

Å³

Cell a

9.0577

Cell b

9.0577

Cell c

9.0577

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
19.60	4.5288	14.0	(2,1,1)
23.03	3.8622	6.8	(2,1,0)
24.07	3.6978	11.3	(2,2,2)
27.86	3.2024	75.9	(2,2,0)
30.42	2.9387	26.4	(3,2,2)
34.30	2.6147	11.7	(1,0,3)
34.30	2.6147	11.7	(3,1,0)
36.45	2.4652	29.3	(3,0,2)
39.81	2.2644	100.0	(4,2,2)
41.72	2.1652	2.6	(4,2,1)
42.34	2.1349	3.1	(3,4,3)
42.34	2.1349	1.7	(4,3,3)
47.06	1.9311	13.3	(4,0,2)
47.06	1.9311	6.7	(4,2,0)
49.29	1.8489	15.3	(4,4,4)
50.91	1.7937	6.4	(5,3,3)
51.44	1.7764	1.5	(5,3,2)
53.54	1.7117	1.5	(4,1,-1)
55.07	1.6677	11.5	(5,1,3)
57.56	1.6012	8.2	(4,0,4)
57.56	1.6012	4.1	(4,4,0)
59.03	1.5649	8.7	(5,0,2)
59.03	1.5649	2.9	(5,5,3)
61.42	1.5096	11.0	(6,3,3)

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Energy Properties

Formation Energy/atom

-0.97848

eV/atom

Energy/atom

-24.59177

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.5918

eV/atom

Volume/atom

18.12

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0125

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.414

Element Family

PostTransition-Noble

Solute Fraction

0.586

Interstitial Fraction

0.000

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

0.8594

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.772%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3512

smaller = more stable mixing

VEC

5.897

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)

aaahfkdh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293557

Reference Citation

The crystal structure and related material properties of Dy6Sc4Al12Ir7 were obtained from the Materials Project database (MP-ID: mp-3293557, 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…

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Raw CIF Data

# generated using pymatgen
data_Dy6Sc4Al12Ir7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.05767758
_cell_length_b   9.05767798
_cell_length_c   9.05767841
_cell_angle_alpha   59.99999843
_cell_angle_beta   59.99999696
_cell_angle_gamma   60.00000153
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy6Sc4Al12Ir7
_chemical_formula_sum   'Dy6 Sc4 Al12 Ir7'
_cell_volume   525.45511348
_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
  Dy  Dy0  1  0.70470934  0.70470934  0.29529066  1.0
  Dy  Dy1  1  0.29529066  0.70470934  0.29529066  1.0
  Dy  Dy2  1  0.70470934  0.29529066  0.29529066  1.0
  Dy  Dy3  1  0.29529066  0.29529066  0.70470934  1.0
  Dy  Dy4  1  0.70470934  0.29529066  0.70470934  1.0
  Dy  Dy5  1  0.29529066  0.70470934  0.70470934  1.0
  Sc  Sc6  1  0.88114875  0.88114875  0.35655276  1.0
  Sc  Sc7  1  0.88114875  0.35655276  0.88114875  1.0
  Sc  Sc8  1  0.35655276  0.88114875  0.88114875  1.0
  Sc  Sc9  1  0.88114875  0.88114875  0.88114875  1.0
  Al  Al10  1  0.12065621  0.12065621  0.63803038  1.0
  Al  Al11  1  0.12065621  0.63803038  0.12065621  1.0
  Al  Al12  1  0.63803038  0.12065621  0.12065621  1.0
  Al  Al13  1  0.12065621  0.12065621  0.12065621  1.0
  Al  Al14  1  0.66957220  0.66957220  0.99128339  1.0
  Al  Al15  1  0.66957220  0.99128339  0.66957220  1.0
  Al  Al16  1  0.99128339  0.66957220  0.66957220  1.0
  Al  Al17  1  0.66957220  0.66957220  0.66957220  1.0
  Al  Al18  1  0.32887137  0.32887137  0.01338590  1.0
  Al  Al19  1  0.32887137  0.01338590  0.32887137  1.0
  Al  Al20  1  0.01338590  0.32887137  0.32887137  1.0
  Al  Al21  1  0.32887137  0.32887137  0.32887137  1.0
  Ir  Ir22  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir23  1  0.00190512  0.00190512  0.49809488  1.0
  Ir  Ir24  1  0.49809488  0.00190512  0.49809488  1.0
  Ir  Ir25  1  0.00190512  0.49809488  0.49809488  1.0
  Ir  Ir26  1  0.49809488  0.49809488  0.00190512  1.0
  Ir  Ir27  1  0.00190512  0.49809488  0.00190512  1.0
  Ir  Ir28  1  0.49809488  0.00190512  0.00190512  1.0

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