DyB2IrRu

High-Entropy Materials HEA

MP-ID: mp-3251085 · Space group: Fdd2 (#43)

Materials Project API

Basic Information

Formula

DyB2IrRu

MP-ID

mp-3251085

Elements

Sites

Density

10.9936

g/cm³

Volume

144.22

Å³

Cell a

6.7550

Cell b

5.9533

Cell c

5.5149

α Angle

72.06

β Angle

56.98

γ Angle

50.96

Space Group

Fdd2

Point Group

mm2

Crystal System

Orthorhombic

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
19.22	4.6173	13.9	(1,0,0)
26.55	3.3569	14.2	(2,1,1)
26.55	3.3569	14.2	(0,1,-1)
31.75	2.8186	33.3	(2,1,0)
31.75	2.8186	100.0	(1,2,0)
33.33	2.6884	21.3	(1,0,-1)
34.19	2.6223	1.3	(2,0,1)
34.19	2.6223	1.3	(2,1,2)
34.52	2.5981	66.2	(1,-1,0)
34.52	2.5981	66.2	(1,1,2)
35.68	2.5164	3.7	(2,2,0)
40.02	2.2528	46.2	(2,0,2)
42.84	2.1111	16.3	(3,1,1)
42.84	2.1111	48.8	(0,2,-1)
48.50	1.8771	6.0	(3,2,0)
48.50	1.8771	17.9	(3,3,1)
50.49	1.8076	6.2	(3,1,0)
50.49	1.8076	2.1	(1,1,-2)
52.03	1.7578	33.7	(2,0,-1)
53.03	1.7267	2.5	(3,0,1)
53.03	1.7267	2.5	(1,-2,1)
53.03	1.7267	2.5	(3,2,3)
53.03	1.7267	2.5	(1,0,3)
54.68	1.6785	1.4	(4,2,2)

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Energy Properties

Formation Energy/atom

-0.77589

eV/atom

Energy/atom

-25.66757

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.6676

eV/atom

Volume/atom

14.42

Å³

c/a Ratio

0.8164

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

B · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

2.9015

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.680%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3670

smaller = more stable mixing

VEC

6.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.951

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczht

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251085

Reference Citation

The crystal structure and related material properties of DyB2IrRu were obtained from the Materials Project database (MP-ID: mp-3251085, 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_DyB2IrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75494705
_cell_length_b   5.95324538
_cell_length_c   5.51487835
_cell_angle_alpha   72.05982419
_cell_angle_beta   56.97844855
_cell_angle_gamma   50.96173074
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyB2IrRu
_chemical_formula_sum   'Dy2 B4 Ir2 Ru2'
_cell_volume   144.22110978
_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  0.74464980  0.74464980  0.75535020  1.0
  Dy  Dy1  1  0.49464980  0.49464980  0.50535020  1.0
  B  B2  1  0.06688046  0.43606738  0.06262486  1.0
  B  B3  1  0.81557271  0.18737514  0.81393262  1.0
  B  B4  1  0.43606738  0.06688046  0.43442729  1.0
  B  B5  1  0.18737514  0.81557271  0.18311954  1.0
  Ir  Ir6  1  0.86579994  0.86579994  0.13420006  1.0
  Ir  Ir7  1  0.11579994  0.11579994  0.38420006  1.0
  Ru  Ru8  1  0.38660341  0.38660341  0.11339659  1.0
  Ru  Ru9  1  0.13660341  0.13660341  0.86339659  1.0

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