Dy2B2Ir5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294704 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Dy2B2Ir5

MP-ID

mp-3294704

Elements

Sites

Density

16.1148

g/cm³

Volume

269.50

Å³

Cell a

11.0023

Cell b

11.0023

Cell c

11.0023

α Angle

28.58

β Angle

28.58

γ Angle

28.58

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
19.07	4.6533	13.9	(1,0,0)
21.98	4.0433	2.6	(2,1,1)
25.34	3.5153	16.3	(3,3,3)
29.51	3.0272	3.7	(3,2,3)
29.51	3.0272	1.9	(3,3,2)
32.98	2.7161	6.2	(1,0,-1)
34.00	2.6365	32.3	(4,4,4)
34.09	2.6303	3.2	(2,0,1)
34.09	2.6303	15.9	(2,1,0)
34.15	2.6253	21.0	(3,3,4)
34.15	2.6253	41.9	(4,3,3)
36.62	2.4539	48.6	(4,3,4)
36.62	2.4539	24.3	(4,4,3)
37.24	2.4146	21.0	(3,2,1)
37.24	2.4146	4.2	(2,3,1)
38.37	2.3458	100.0	(1,-1,1)
38.37	2.3458	50.0	(1,1,-1)
38.70	2.3266	77.1	(2,0,0)
39.99	2.2546	1.8	(2,0,2)
40.93	2.2048	14.0	(3,1,1)
40.93	2.2048	7.0	(1,3,1)
41.79	2.1616	1.6	(5,4,4)
42.04	2.1493	67.6	(4,2,3)
42.04	2.1493	33.8	(4,3,2)

Get direct link

Energy Properties

Formation Energy/atom

eV/atom

Energy/atom

eV/atom

Energy above Hull

eV/atom

Uncorrected Energy

eV/atom

Volume/atom

14.97

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

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

Ir · 0.556

Element Family

5d-TM

Solute Fraction

0.444

Interstitial Fraction

0.222

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9950

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2727

J/mol·K

Ω Parameter

2.5516

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.114%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3936

smaller = more stable mixing

VEC

7.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.836

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9057

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.383

Family

Interstitial Alloy

Matrix Element

Ir · 0.556

Related Tasks

Related computation task IDs (1)

aaahflvk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294704

Reference Citation

The crystal structure and related material properties of Dy2B2Ir5 were obtained from the Materials Project database (MP-ID: mp-3294704, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Dy2B2Ir5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.00228393
_cell_length_b   11.00228364
_cell_length_c   11.00228485
_cell_angle_alpha   28.58452404
_cell_angle_beta   28.58452767
_cell_angle_gamma   28.58453137
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy2B2Ir5
_chemical_formula_sum   'Dy4 B4 Ir10'
_cell_volume   269.50452331
_cell_formula_units_Z   2
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  0.15166163  0.15166163  0.15166163  1.0
  Dy  Dy1  1  0.95022366  0.95022366  0.95022366  1.0
  Dy  Dy2  1  0.84833837  0.84833837  0.84833837  1.0
  Dy  Dy3  1  0.04977634  0.04977634  0.04977634  1.0
  B  B4  1  0.61743334  0.61743334  0.61743334  1.0
  B  B5  1  0.71619310  0.71619310  0.71619310  1.0
  B  B6  1  0.38256666  0.38256666  0.38256666  1.0
  B  B7  1  0.28380690  0.28380690  0.28380690  1.0
  Ir  Ir8  1  0.40558352  0.89918701  0.40558352  1.0
  Ir  Ir9  1  0.89918701  0.40558352  0.40558352  1.0
  Ir  Ir10  1  0.50000000  0.50000000  0.00000000  1.0
  Ir  Ir11  1  0.50000000  0.00000000  0.50000000  1.0
  Ir  Ir12  1  0.00000000  0.50000000  0.50000000  1.0
  Ir  Ir13  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir14  1  0.59441648  0.10081299  0.59441648  1.0
  Ir  Ir15  1  0.59441648  0.59441648  0.10081299  1.0
  Ir  Ir16  1  0.10081299  0.59441648  0.59441648  1.0
  Ir  Ir17  1  0.40558352  0.40558352  0.89918701  1.0

Get direct link