Dy2Y17InIr12

High-Entropy Materials HEA

MP-ID: mp-3293221 · Space group: P-4 (#81)

Materials Project API

Basic Information

Formula

Dy2Y17InIr12

MP-ID

mp-3293221

Elements

Sites

Density

9.4668

g/cm³

Volume

746.85

Å³

Cell a

10.8489

Cell b

10.8489

Cell c

6.3454

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-4

Point Group

-4

Crystal System

Tetragonal

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
8.15	10.8489	3.4	(1,0,0)
16.34	5.4245	14.2	(2,0,0)
18.29	4.8518	1.8	(2,1,0)
23.08	3.8542	99.9	(2,1,1)
23.19	3.8357	26.4	(2,2,0)
25.97	3.4307	18.8	(3,1,0)
28.13	3.1727	7.3	(0,0,2)
29.60	3.0179	39.9	(3,1,1)
32.70	2.7387	25.6	(2,0,2)
32.95	2.7188	42.5	(3,2,1)
33.76	2.6554	75.8	(2,1,2)
35.09	2.5571	14.1	(3,3,0)
36.98	2.4306	79.0	(4,1,1)
37.06	2.4259	100.0	(4,2,0)
37.72	2.3849	32.6	(3,0,2)
38.65	2.3293	78.4	(3,1,2)
39.78	2.2659	12.6	(4,2,1)
41.36	2.1832	25.3	(3,2,2)
42.49	2.1277	4.0	(5,1,0)
43.92	2.0616	31.6	(4,0,2)
44.11	2.0531	3.2	(4,3,1)
44.75	2.0254	7.2	(4,1,2)
45.56	1.9910	8.1	(3,3,2)
46.86	1.9389	48.5	(2,1,3)

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Energy Properties

Formation Energy/atom

-0.87022

eV/atom

Energy/atom

-34.00102

eV/atom

Energy above Hull

0.0002

eV/atom

Uncorrected Energy

-34.0010

eV/atom

Volume/atom

23.34

Å³

c/a Ratio

0.5849

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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

Y · 0.531

Element Family

4d-TM

Solute Fraction

0.469

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9854

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1929

J/mol·K

Ω Parameter

0.3728

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.833%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4709

smaller = more stable mixing

VEC

5.688

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-46.177

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7108

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjqj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293221

Reference Citation

The crystal structure and related material properties of Dy2Y17InIr12 were obtained from the Materials Project database (MP-ID: mp-3293221, 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_Dy2Y17InIr12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.84891953
_cell_length_b   10.84891953
_cell_length_c   6.34539108
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy2Y17InIr12
_chemical_formula_sum   'Dy2 Y17 In1 Ir12'
_cell_volume   746.84653443
_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  0.50000000  0.50000000  0.00000000  1.0
  Dy  Dy1  1  0.50000000  0.50000000  0.50000000  1.0
  Y  Y2  1  0.28276147  0.08409799  0.38562085  1.0
  Y  Y3  1  0.29246422  0.90979955  0.88699494  1.0
  Y  Y4  1  0.70753578  0.09020045  0.88699494  1.0
  Y  Y5  1  0.71723853  0.91590201  0.38562085  1.0
  Y  Y6  1  0.59045924  0.79269332  0.88718336  1.0
  Y  Y7  1  0.58714240  0.20807989  0.38364824  1.0
  Y  Y8  1  0.41285760  0.79192011  0.38364824  1.0
  Y  Y9  1  0.40954076  0.20730668  0.88718336  1.0
  Y  Y10  1  0.20807989  0.41285760  0.61635176  1.0
  Y  Y11  1  0.20730668  0.59045924  0.11281664  1.0
  Y  Y12  1  0.79269332  0.40954076  0.11281664  1.0
  Y  Y13  1  0.79192011  0.58714240  0.61635176  1.0
  Y  Y14  1  0.90979955  0.70753578  0.11300506  1.0
  Y  Y15  1  0.91590201  0.28276147  0.61437915  1.0
  Y  Y16  1  0.08409799  0.71723853  0.61437915  1.0
  Y  Y17  1  0.09020045  0.29246422  0.11300506  1.0
  Y  Y18  1  0.00000000  0.00000000  0.00000000  1.0
  In  In19  1  0.00000000  0.00000000  0.50000000  1.0
  Ir  Ir20  1  0.84658640  0.15576192  0.24593317  1.0
  Ir  Ir21  1  0.84423808  0.84658640  0.75406683  1.0
  Ir  Ir22  1  0.15576192  0.15341360  0.75406683  1.0
  Ir  Ir23  1  0.15341360  0.84423808  0.24593317  1.0
  Ir  Ir24  1  0.65306605  0.34733460  0.74690331  1.0
  Ir  Ir25  1  0.65266540  0.65306605  0.25309669  1.0
  Ir  Ir26  1  0.34733460  0.34693395  0.25309669  1.0
  Ir  Ir27  1  0.34693395  0.65266540  0.74690331  1.0
  Ir  Ir28  1  0.50000000  0.00000000  0.13534806  1.0
  Ir  Ir29  1  0.50000000  0.00000000  0.62794794  1.0
  Ir  Ir30  1  0.00000000  0.50000000  0.86465194  1.0
  Ir  Ir31  1  0.00000000  0.50000000  0.37205206  1.0

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