DyB2Ir3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1024993 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

DyB2Ir3

MP-ID

mp-1024993

Elements

Sites

Density

15.6994

g/cm³

Volume

80.47

Å³

Cell a

3.1501

Cell b

5.4310

Cell c

5.4310

α Angle

120.00

β Angle

90.00

γ Angle

90.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

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
18.87	4.7035	1.6	(0,0,0,1)
28.33	3.1501	32.1	(1,0,-1,0)
34.26	2.6174	30.3	(1,0,-1,-1)
34.26	2.6173	30.3	(1,1,-2,-1)
34.26	2.6173	30.3	(1,1,-2,0)
38.27	2.3517	100.0	(0,0,0,2)
38.27	2.3516	50.0	(0,2,-2,-2)
44.02	2.0569	8.6	(1,-1,0,-1)
44.03	2.0568	17.3	(1,1,-2,-2)
44.03	2.0568	8.6	(1,1,-2,1)
44.03	2.0568	17.3	(1,2,-3,-1)
48.29	1.8845	17.3	(1,0,-1,-2)
48.30	1.8845	17.3	(1,0,-1,2)
48.30	1.8845	17.3	(1,2,-3,-2)
58.61	1.5751	15.5	(2,0,-2,0)
59.73	1.5483	6.3	(1,-1,0,-2)
59.73	1.5482	6.3	(1,1,-2,-3)
59.73	1.5482	6.3	(1,1,-2,2)
59.73	1.5482	6.3	(1,2,-3,-3)
59.73	1.5482	6.3	(1,-1,0,3)
59.73	1.5482	6.3	(1,3,-4,-2)
66.63	1.4036	5.0	(1,0,-1,-3)
66.63	1.4036	5.0	(1,0,-1,3)
66.63	1.4036	5.0	(1,-3,2,3)

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Energy Properties

Formation Energy/atom

-0.69262

eV/atom

Energy/atom

-8.10803

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.7302

eV/atom

Volume/atom

13.41

Å³

c/a Ratio

1.7240

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

247.431

GPa

G_VRH

123.130

GPa

Young's Modulus E

316.834

GPa

Poisson Ratio ν

0.287

Pugh Ratio K/G

2.010

Vickers Hardness Est.

11.766

GPa

Ductility

Brittle

Anisotropy

0.454

Lame λ

165.344

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ir · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

1.9335

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.338%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3488

smaller = more stable mixing

VEC

7.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.579

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.491

Family

Interstitial Alloy

Matrix Element

Ir · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4540

Homogeneous Poisson ν

0.2870

Debye Temperature

423.8

Sound Velocity

3,122.9

m/s

Homogeneity

0.2870

Related Tasks

Related computation task IDs (5)

aaadmjzn aaadswpy aaaelxac aaaequhn aaafsrim

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1024993

Reference Citation

The crystal structure and related material properties of DyB2Ir3 were obtained from the Materials Project database (MP-ID: mp-1024993, 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_DyB2Ir3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15012893
_cell_length_b   5.43095085
_cell_length_c   5.43095085
_cell_angle_alpha   119.99754718
_cell_angle_beta   90.00085370
_cell_angle_gamma   90.00085370
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyB2Ir3
_chemical_formula_sum   'Dy1 B2 Ir3'
_cell_volume   80.46767245
_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  0.50000000  1.0
  B  B1  1  0.50000000  0.83333290  0.16666710  1.0
  B  B2  1  0.50000000  0.16666710  0.83333290  1.0
  Ir  Ir3  1  0.00000000  0.50000000  0.00000000  1.0
  Ir  Ir4  1  0.00000000  -0.00000000  0.50000000  1.0
  Ir  Ir5  1  0.00000000  -0.00000000  0.00000000  1.0

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