Y2Ho(SiIr)2

High-Entropy Materials HEA

MP-ID: mp-3247738 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Y2Ho(SiIr)2

MP-ID

mp-3247738

Elements

Sites

Density

9.3499

g/cm³

Volume

278.24

Å³

Cell a

5.5654

Cell b

5.5654

Cell c

13.2393

α Angle

90.00

β Angle

90.00

γ Angle

137.27

Space Group

Cmcm

Point Group

mmm

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
13.38	6.6197	13.1	(0,0,2)
17.11	5.1830	6.6	(1,-1,0)
18.38	4.8263	13.4	(1,-1,1)
21.78	4.0809	20.9	(1,-1,2)
23.56	3.7763	34.0	(1,0,0)
24.51	3.6314	13.3	(1,0,1)
26.53	3.3601	9.7	(1,-1,3)
26.94	3.3098	38.7	(0,0,4)
27.19	3.2801	5.6	(1,0,2)
31.17	2.8692	100.0	(1,0,3)
32.09	2.7896	48.8	(1,-1,4)
34.09	2.6300	62.5	(1,-2,0)
34.09	2.6300	62.5	(2,-1,0)
34.61	2.5915	40.6	(2,-2,0)
34.78	2.5796	2.9	(1,-2,1)
34.78	2.5796	2.9	(2,-1,1)
35.29	2.5432	6.6	(2,-2,1)
36.08	2.4891	71.4	(1,0,4)
36.77	2.4441	9.8	(2,-1,2)
37.26	2.4132	1.2	(2,-2,2)
38.17	2.3580	4.4	(1,-1,5)
39.90	2.2592	24.9	(2,-1,3)
40.36	2.2347	37.1	(2,-2,3)
40.90	2.2066	12.7	(0,0,6)

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Energy Properties

Formation Energy/atom

-1.09678

eV/atom

Energy/atom

-29.06461

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.0646

eV/atom

Volume/atom

19.87

Å³

c/a Ratio

2.3789

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Y · 0.286

Element Family

4d-TM

Solute Fraction

0.714

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3518

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2387

J/mol·K

Ω Parameter

0.6484

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.942%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4245

smaller = more stable mixing

VEC

6.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.121

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcuja

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247738

Reference Citation

The crystal structure and related material properties of Y2Ho(SiIr)2 were obtained from the Materials Project database (MP-ID: mp-3247738, 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_Y2Ho(SiIr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56539919
_cell_length_b   5.56539952
_cell_length_c   13.23932745
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   137.27151629
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2Ho(SiIr)2
_chemical_formula_sum   'Y4 Ho2 Si4 Ir4'
_cell_volume   278.24310037
_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  0.77730195  0.22269805  0.60497164  1.0
  Y  Y1  1  0.22269805  0.77730195  0.39502836  1.0
  Y  Y2  1  0.77730195  0.22269805  0.89502836  1.0
  Y  Y3  1  0.22269805  0.77730195  0.10497164  1.0
  Ho  Ho4  1  0.51344542  0.48655458  0.25000000  1.0
  Ho  Ho5  1  0.48655458  0.51344542  0.75000000  1.0
  Si  Si6  1  0.06379518  0.93620482  0.58932299  1.0
  Si  Si7  1  0.06379518  0.93620482  0.91067701  1.0
  Si  Si8  1  0.93620482  0.06379518  0.41067701  1.0
  Si  Si9  1  0.93620482  0.06379518  0.08932299  1.0
  Ir  Ir10  1  0.81177969  0.18822031  0.25000000  1.0
  Ir  Ir11  1  0.18822031  0.81177969  0.75000000  1.0
  Ir  Ir12  1  0.50000000  0.50000000  0.00000000  1.0
  Ir  Ir13  1  0.50000000  0.50000000  0.50000000  1.0

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