Dy4Al18ZnIr5

高熵材料 HEA

MP-ID: mp-3293482 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Dy4Al18ZnIr5

MP-ID

mp-3293482

Elements

Sites

Density

7.7374

g/cm³

Volume

464.02

Å³

Cell a

7.5380

Cell b

7.5380

Cell c

9.4022

α Angle

89.97

β Angle

89.97

γ Angle

119.71

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
9.41	9.4021	6.6	(0,0,0,1)
13.52	6.5472	19.0	(1,0,-1,0)
13.58	6.5185	8.5	(1,-1,0,0)
16.49	5.3750	21.1	(1,0,-1,1)
16.51	5.3708	8.1	(1,0,-1,-1)
16.55	5.3570	4.0	(1,-1,0,1)
18.88	4.7011	17.4	(0,0,0,2)
23.28	3.8202	1.8	(1,0,-1,2)
23.30	3.8172	1.9	(1,0,-1,-2)
23.33	3.8129	8.7	(1,-1,0,2)
23.50	3.7856	20.3	(1,1,-2,0)
23.61	3.7690	41.8	(2,-1,-1,0)
25.35	3.5128	5.2	(1,1,-2,1)
25.37	3.5105	15.1	(1,1,-2,-1)
25.46	3.4989	31.7	(2,-1,-1,1)
25.47	3.4978	11.5	(2,-1,-1,-1)
27.24	3.2736	4.0	(2,0,-2,0)
27.36	3.2592	3.5	(2,-2,0,0)
28.87	3.0924	3.9	(2,0,-2,1)
28.89	3.0908	8.3	(2,0,-2,-1)
30.30	2.9499	39.8	(1,1,-2,2)
30.33	2.9471	41.4	(1,1,-2,-2)
30.39	2.9413	80.1	(2,-1,-1,2)
30.40	2.9399	77.5	(2,-1,-1,-2)

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Energy Properties

Formation Energy/atom

-0.86645

eV/atom

Energy/atom

-19.43118

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.4312

eV/atom

Volume/atom

16.57

Å³

c/a Ratio

1.2473

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0029

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.643

Element Family

PostTransition-Noble

Solute Fraction

0.357

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9887

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2198

J/mol·K

Ω Parameter

1.5139

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.359%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2852

smaller = more stable mixing

VEC

5.393

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.351

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7132

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkak

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293482

Reference Citation

The crystal structure and related material properties of Dy4Al18ZnIr5 were obtained from the Materials Project database (MP-ID: mp-3293482, 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_Dy4Al18ZnIr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.53798999
_cell_length_b   7.53798978
_cell_length_c   9.40214561
_cell_angle_alpha   89.97227576
_cell_angle_beta   89.97227861
_cell_angle_gamma   119.70778823
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy4Al18ZnIr5
_chemical_formula_sum   'Dy4 Al18 Zn1 Ir5'
_cell_volume   464.02328643
_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  0.99086974  0.66611130  0.75021985  1.0
  Dy  Dy1  1  0.00148819  0.32905890  0.25022856  1.0
  Dy  Dy2  1  0.67094110  0.99851181  0.74977144  1.0
  Dy  Dy3  1  0.33388870  0.00913026  0.24978015  1.0
  Al  Al4  1  0.12787764  0.12562977  0.75161967  1.0
  Al  Al5  1  0.87437023  0.87212236  0.24838033  1.0
  Al  Al6  1  0.01320604  0.33558529  0.57763785  1.0
  Al  Al7  1  0.00624835  0.67437205  0.42304784  1.0
  Al  Al8  1  0.00134353  0.66539398  0.07132874  1.0
  Al  Al9  1  0.33460602  0.99865647  0.92867126  1.0
  Al  Al10  1  0.00016897  0.33435361  0.92731831  1.0
  Al  Al11  1  0.66564639  0.99983103  0.07268169  1.0
  Al  Al12  1  0.66441471  0.98679396  0.42236215  1.0
  Al  Al13  1  0.32562795  0.99375165  0.57695216  1.0
  Al  Al14  1  0.33185526  0.33220150  0.04746435  1.0
  Al  Al15  1  0.66779850  0.66814474  0.95253565  1.0
  Al  Al16  1  0.66455425  0.67050846  0.55962061  1.0
  Al  Al17  1  0.32949154  0.33544575  0.44037939  1.0
  Al  Al18  1  0.34122810  0.55064949  0.75184266  1.0
  Al  Al19  1  0.66049207  0.45814394  0.24229802  1.0
  Al  Al20  1  0.54185606  0.33950793  0.75770198  1.0
  Al  Al21  1  0.44935051  0.65877190  0.24815734  1.0
  Zn  Zn22  1  0.67411021  0.32588979  0.50000000  1.0
  Ir  Ir23  1  0.32839919  0.67160081  0.50000000  1.0
  Ir  Ir24  1  0.32857979  0.67142021  0.00000000  1.0
  Ir  Ir25  1  0.67197476  0.32802524  1.00000000  1.0
  Ir  Ir26  1  0.99930231  0.00069769  0.50000000  1.0
  Ir  Ir27  1  0.00031191  0.99968809  1.00000000  1.0

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