Dy18Zr2(Ir3Pt)3

High-Entropy Materials HEA

MP-ID: mp-3294571 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Dy18Zr2(Ir3Pt)3

MP-ID

mp-3294571

Elements

Sites

Density

12.1298

g/cm³

Volume

742.35

Å³

Cell a

10.8669

Cell b

10.8669

Cell c

6.2863

α Angle

89.98

β Angle

89.98

γ Angle

90.20

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

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
8.14	10.8669	1.3	(1,0,0)
11.50	7.6978	9.6	(1,-1,0)
11.54	7.6704	8.5	(1,1,0)
16.31	5.4334	9.3	(2,0,0)
18.23	4.8668	1.1	(2,-1,0)
18.28	4.8529	1.2	(2,1,0)
23.11	3.8489	4.2	(2,-2,0)
23.11	3.8486	19.8	(2,-1,1)
23.11	3.8479	20.6	(2,-1,-1)
23.15	3.8424	19.1	(2,1,1)
23.16	3.8404	20.2	(2,1,-1)
23.19	3.8352	4.1	(2,2,0)
25.90	3.4401	3.0	(3,-1,0)
25.96	3.4327	3.0	(3,1,0)
28.40	3.1432	11.4	(0,0,2)
29.58	3.0197	13.3	(1,0,2)
29.59	3.0191	12.0	(1,0,-2)
29.59	3.0189	2.2	(3,-2,0)
29.60	3.0181	39.2	(3,-1,1)
29.60	3.0175	42.7	(3,-1,-1)
29.65	3.0135	38.2	(3,1,1)
29.66	3.0122	44.6	(3,1,-1)
29.69	3.0090	2.4	(3,2,0)
32.91	2.7215	45.8	(3,-2,1)

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Energy Properties

Formation Energy/atom

-0.98793

eV/atom

Energy/atom

-39.95259

eV/atom

Energy above Hull

0.0006

eV/atom

Uncorrected Energy

-39.9526

eV/atom

Volume/atom

23.20

Å³

c/a Ratio

0.5785

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0603

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000080

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Dy · 0.563

Element Family

Lanthanide

Solute Fraction

0.438

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0756

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9427

J/mol·K

Ω Parameter

2.2314

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.371%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4800

smaller = more stable mixing

VEC

9.344

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.174

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7759

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflqh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294571

Reference Citation

The crystal structure and related material properties of Dy18Zr2(Ir3Pt)3 were obtained from the Materials Project database (MP-ID: mp-3294571, 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_Dy18Zr2(Ir3Pt)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.86692111
_cell_length_b   10.86692111
_cell_length_c   6.28632459
_cell_angle_alpha   89.97692350
_cell_angle_beta   89.97692350
_cell_angle_gamma   90.20420381
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy18Zr2(Ir3Pt)3
_chemical_formula_sum   'Dy18 Zr2 Ir9 Pt3'
_cell_volume   742.34707506
_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  0.28730328  0.08389000  0.38158814  1.0
  Dy  Dy1  1  0.28760934  0.91135314  0.88143404  1.0
  Dy  Dy2  1  0.71152040  0.08454445  0.88065483  1.0
  Dy  Dy3  1  0.71197781  0.91455323  0.38000011  1.0
  Dy  Dy4  1  0.58715373  0.79519973  0.87444064  1.0
  Dy  Dy5  1  0.59048315  0.20294928  0.37657505  1.0
  Dy  Dy6  1  0.40758758  0.79439460  0.37916147  1.0
  Dy  Dy7  1  0.40854068  0.20167903  0.87585131  1.0
  Dy  Dy8  1  0.20480027  0.41284627  0.62555936  1.0
  Dy  Dy9  1  0.20560540  0.59241242  0.12083853  1.0
  Dy  Dy10  1  0.79705072  0.40951685  0.12342495  1.0
  Dy  Dy11  1  0.79832097  0.59145932  0.62414869  1.0
  Dy  Dy12  1  0.91611000  0.71269672  0.11841186  1.0
  Dy  Dy13  1  0.91545555  0.28847960  0.61934517  1.0
  Dy  Dy14  1  0.08864686  0.71239066  0.61856596  1.0
  Dy  Dy15  1  0.08544677  0.28802219  0.11999989  1.0
  Dy  Dy16  1  0.49810657  0.50042934  0.99956174  1.0
  Dy  Dy17  1  0.49957066  0.50189343  0.50043826  1.0
  Zr  Zr18  1  0.99919464  0.00037388  0.50030377  1.0
  Zr  Zr19  1  0.99962612  0.00080536  0.99969623  1.0
  Ir  Ir20  1  0.85575217  0.14424783  0.25000000  1.0
  Ir  Ir21  1  0.85560975  0.85674249  0.75017970  1.0
  Ir  Ir22  1  0.14325751  0.14439025  0.74982030  1.0
  Ir  Ir23  1  0.14261472  0.85738528  0.25000000  1.0
  Ir  Ir24  1  0.34714758  0.65285242  0.75000000  1.0
  Ir  Ir25  1  0.49978363  0.99981735  0.12407216  1.0
  Ir  Ir26  1  0.49958710  0.99982236  0.62251475  1.0
  Ir  Ir27  1  0.00017764  0.50041290  0.87748525  1.0
  Ir  Ir28  1  0.00018265  0.50021637  0.37592784  1.0
  Pt  Pt29  1  0.65367001  0.34632999  0.75000000  1.0
  Pt  Pt30  1  0.65576103  0.65365328  0.24889679  1.0
  Pt  Pt31  1  0.34634672  0.34423897  0.25110321  1.0

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