Dy9Ho(IrRu)2

High-Entropy Materials HEA

MP-ID: mp-3295847 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Dy9Ho(IrRu)2

MP-ID

mp-3295847

Elements

Sites

Density

10.2561

g/cm³

Volume

358.46

Å³

Cell a

6.4049

Cell b

7.2053

Cell c

8.4562

α Angle

96.50

β Angle

112.25

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
11.39	7.7675	4.1	(0,0,1)
12.38	7.1511	1.5	(0,1,0)
14.96	5.9214	5.7	(1,0,-1)
14.96	5.9214	5.7	(1,0,0)
15.78	5.6146	3.4	(0,1,-1)
17.86	4.9669	3.6	(0,1,1)
19.91	4.4597	44.1	(1,-1,-1)
22.07	4.0269	1.2	(1,0,-2)
22.90	3.8838	4.2	(0,0,2)
24.31	3.6609	2.3	(1,1,-2)
24.31	3.6609	2.3	(1,-1,1)
24.71	3.6028	1.3	(0,1,-2)
26.41	3.3742	3.8	(1,-1,-2)
27.86	3.2025	1.4	(2,0,-1)
28.55	3.1260	22.1	(1,2,-1)
28.55	3.1260	22.1	(1,-2,0)
28.74	3.1068	13.0	(0,2,1)
29.79	2.9995	12.5	(1,2,0)
30.19	2.9607	6.4	(2,0,-2)
30.59	2.9228	75.3	(2,1,-1)
31.85	2.8097	24.8	(1,2,-2)
31.85	2.8097	24.8	(1,-2,1)
31.88	2.8073	43.5	(0,2,-2)
32.02	2.7955	100.0	(1,0,-3)

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Energy Properties

Formation Energy/atom

-0.57344

eV/atom

Energy/atom

-34.59382

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.5938

eV/atom

Volume/atom

25.60

Å³

c/a Ratio

1.3203

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

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

Dy · 0.643

Element Family

Lanthanide

Solute Fraction

0.357

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0285

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5511

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.052%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4423

smaller = more stable mixing

VEC

9.643

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7419

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnnj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295847

Reference Citation

The crystal structure and related material properties of Dy9Ho(IrRu)2 were obtained from the Materials Project database (MP-ID: mp-3295847, 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_Dy9Ho(IrRu)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.40490068
_cell_length_b   7.20527987
_cell_length_c   8.45620548
_cell_angle_alpha   96.50362400
_cell_angle_beta   112.25381922
_cell_angle_gamma   89.99999445
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy9Ho(IrRu)2
_chemical_formula_sum   'Dy9 Ho1 Ir2 Ru2'
_cell_volume   358.46395851
_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  0.97789903  0.91551120  0.18561875  1.0
  Dy  Dy1  1  0.79228028  0.58448880  0.81438125  1.0
  Dy  Dy2  1  0.02525287  0.08706518  0.81534414  1.0
  Dy  Dy3  1  0.20990872  0.41293482  0.18465586  1.0
  Dy  Dy4  1  0.64823592  0.81789799  0.43572744  1.0
  Dy  Dy5  1  0.21250848  0.68210201  0.56427256  1.0
  Dy  Dy6  1  0.34940459  0.18432337  0.56312589  1.0
  Dy  Dy7  1  0.78627870  0.31567663  0.43687411  1.0
  Dy  Dy8  1  0.42501215  0.75000000  0.00000000  1.0
  Ho  Ho9  1  0.57463613  0.25000000  1.00000000  1.0
  Ir  Ir10  1  0.82642082  0.57363983  0.22010300  1.0
  Ir  Ir11  1  0.60631882  0.92636017  0.77989700  1.0
  Ru  Ru12  1  0.17303400  0.42718858  0.78022749  1.0
  Ru  Ru13  1  0.39280651  0.07281142  0.21977251  1.0

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