Y2Ho3IrRu

High-Entropy Materials HEA

MP-ID: mp-3292091 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Y2Ho3IrRu

MP-ID

mp-3292091

Elements

Sites

Density

8.9477

g/cm³

Volume

358.50

Å³

Cell a

6.3717

Cell b

7.2367

Cell c

8.4617

α Angle

96.79

β Angle

112.12

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
12.33	7.1775	3.4	(0,1,0)
15.03	5.8959	82.0	(1,0,-1)
15.70	5.6452	6.1	(0,1,-1)
17.86	4.9673	6.8	(0,1,1)
19.01	4.6681	24.6	(1,1,-1)
19.95	4.4515	80.3	(1,-1,-1)
22.11	4.0209	3.5	(1,0,-2)
24.28	3.6661	11.7	(1,1,-2)
24.28	3.6661	11.7	(1,-1,1)
24.61	3.6171	2.3	(0,1,-2)
24.81	3.5888	7.4	(0,2,0)
25.98	3.4292	4.0	(0,2,-1)
28.01	3.1858	1.6	(2,0,-1)
28.48	3.1336	80.9	(1,2,-1)
28.70	3.1108	4.8	(0,2,1)
29.76	3.0017	6.8	(1,-2,-1)
30.32	2.9480	5.0	(2,0,-2)
30.32	2.9480	5.0	(2,0,0)
30.70	2.9119	100.0	(2,1,-1)
31.70	2.8226	45.0	(0,2,-2)
31.73	2.8197	52.6	(1,2,-2)
32.02	2.7948	60.6	(1,0,-3)
32.02	2.7948	60.6	(1,0,2)
32.26	2.7745	17.9	(2,1,-2)

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Energy Properties

Formation Energy/atom

-0.56145

eV/atom

Energy/atom

-31.56932

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.5693

eV/atom

Volume/atom

25.61

Å³

c/a Ratio

1.3280

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0023

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

Ho · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

1.2879

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.572%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4400

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.659

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfhyx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292091

Reference Citation

The crystal structure and related material properties of Y2Ho3IrRu were obtained from the Materials Project database (MP-ID: mp-3292091, 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_Y2Ho3IrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37168291
_cell_length_b   7.23673047
_cell_length_c   8.46171902
_cell_angle_alpha   96.79100096
_cell_angle_beta   112.11709062
_cell_angle_gamma   89.99999798
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2Ho3IrRu
_chemical_formula_sum   'Y4 Ho6 Ir2 Ru2'
_cell_volume   358.50438134
_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
  Y  Y0  1  0.97910776  0.91663167  0.18902298  1.0
  Y  Y1  1  0.79008478  0.58336833  0.81097702  1.0
  Y  Y2  1  0.02488054  0.08507183  0.81271938  1.0
  Y  Y3  1  0.21216016  0.41492817  0.18728062  1.0
  Ho  Ho4  1  0.64217150  0.81761823  0.43474429  1.0
  Ho  Ho5  1  0.20742721  0.68238177  0.56525571  1.0
  Ho  Ho6  1  0.35312233  0.18532305  0.56409018  1.0
  Ho  Ho7  1  0.78903215  0.31467695  0.43590982  1.0
  Ho  Ho8  1  0.42555090  0.75000000  0.00000000  1.0
  Ho  Ho9  1  0.57625180  0.25000000  0.00000000  1.0
  Ir  Ir10  1  0.82250220  0.57504100  0.22279430  1.0
  Ir  Ir11  1  0.59970890  0.92495900  0.77720570  1.0
  Ru  Ru12  1  0.17874365  0.42649615  0.77948851  1.0
  Ru  Ru13  1  0.39925414  0.07350385  0.22051149  1.0

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