Dy3Y5(HoIr2)2

High-Entropy Materials HEA

MP-ID: mp-3292041 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Dy3Y5(HoIr2)2

MP-ID

mp-3292041

Elements

Sites

Density

9.2431

g/cm³

Volume

364.83

Å³

Cell a

6.5301

Cell b

7.1683

Cell c

8.5050

α Angle

96.09

β Angle

112.69

γ Angle

90.15

Space Group

Point Group

Crystal System

Triclinic

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
11.35	7.7939	100.0	(0,0,1)
12.43	7.1197	2.7	(0,1,0)
14.70	6.0277	8.5	(1,0,-1)
14.72	6.0181	5.4	(1,0,0)
15.85	5.5898	1.5	(0,1,-1)
17.82	4.9767	1.2	(0,1,1)
18.88	4.6992	1.1	(1,1,-1)
19.70	4.5076	72.3	(1,-1,-1)
19.76	4.4920	49.9	(1,1,0)
21.84	4.0703	4.1	(1,0,-2)
22.82	3.8970	31.3	(0,0,2)
24.20	3.6777	21.5	(1,1,-2)
24.20	3.6774	27.8	(1,-1,1)
25.01	3.5599	4.4	(0,2,0)
26.29	3.3903	2.1	(0,2,-1)
27.31	3.2650	3.3	(2,0,-1)
28.52	3.1299	17.7	(1,-2,0)
28.58	3.1235	12.0	(1,2,-1)
29.64	3.0139	3.1	(2,0,-2)
29.68	3.0101	17.7	(1,-2,-1)
29.76	3.0021	14.1	(1,2,0)
30.08	2.9712	30.2	(2,-1,-1)
30.15	2.9645	29.4	(2,1,-1)
31.73	2.8202	45.5	(2,-1,0)

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Energy Properties

Formation Energy/atom

-0.73800

eV/atom

Energy/atom

-34.50325

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.5033

eV/atom

Volume/atom

26.06

Å³

c/a Ratio

1.3024

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0036

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.357

Element Family

4d-TM

Solute Fraction

0.643

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3337

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0887

J/mol·K

Ω Parameter

0.9701

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.390%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4418

smaller = more stable mixing

VEC

7.357

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.236

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9621

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfhwz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292041

Reference Citation

The crystal structure and related material properties of Dy3Y5(HoIr2)2 were obtained from the Materials Project database (MP-ID: mp-3292041, 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_Dy3Y5(HoIr2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53007985
_cell_length_b   7.16826198
_cell_length_c   8.50498258
_cell_angle_alpha   96.09032703
_cell_angle_beta   112.68509181
_cell_angle_gamma   90.15492339
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy3Y5(HoIr2)2
_chemical_formula_sum   'Dy3 Y5 Ho2 Ir4'
_cell_volume   364.82762326
_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  0.97287627  0.91595450  0.18188319  1.0
  Dy  Dy1  1  0.79068419  0.58377959  0.81738479  1.0
  Dy  Dy2  1  0.02741135  0.08365951  0.81824565  1.0
  Y  Y3  1  0.20988374  0.41784975  0.18244414  1.0
  Y  Y4  1  0.65450930  0.81902805  0.43890195  1.0
  Y  Y5  1  0.21514915  0.68139758  0.56154886  1.0
  Y  Y6  1  0.34576977  0.18072630  0.56145649  1.0
  Y  Y7  1  0.78471743  0.31847353  0.43860725  1.0
  Ho  Ho8  1  0.43227180  0.75009637  0.99944221  1.0
  Ho  Ho9  1  0.56800461  0.24989431  0.00024004  1.0
  Ir  Ir10  1  0.82432711  0.57234945  0.21531285  1.0
  Ir  Ir11  1  0.61205208  0.92820898  0.78529960  1.0
  Ir  Ir12  1  0.17332876  0.42784360  0.78444099  1.0
  Ir  Ir13  1  0.38901245  0.07073947  0.21479197  1.0

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