Y5HgIr2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3293653 · Space group: I4/mcm (#140)

Materials Project API

Basic Information

Formula

Y5HgIr2

MP-ID

mp-3293653

Elements

Sites

Density

8.4940

g/cm³

Volume

805.09

Å³

Cell a

7.7278

Cell b

7.7278

Cell c

13.4813

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

I4/mcm

Point Group

4/mmm

Crystal System

Tetragonal

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
13.13	6.7406	20.8	(0,0,2)
20.93	4.2448	36.1	(1,1,2)
23.02	3.8639	1.0	(2,0,0)
26.45	3.3703	8.0	(0,0,4)
26.59	3.3522	6.8	(2,0,2)
26.63	3.3477	6.2	(2,1,1)
31.18	2.8686	11.3	(1,1,4)
32.69	2.7395	100.0	(2,1,3)
32.78	2.7322	13.1	(2,2,0)
35.34	2.5399	23.3	(2,0,4)
35.45	2.5321	1.9	(2,2,2)
36.78	2.4438	65.9	(3,1,0)
39.21	2.2974	1.3	(3,1,2)
40.13	2.2469	4.4	(0,0,6)
42.53	2.1258	30.4	(2,1,5)
42.60	2.1224	4.9	(2,2,4)
42.72	2.1167	5.7	(3,2,1)
43.55	2.0781	8.3	(1,1,6)
45.87	1.9784	15.3	(3,1,4)
46.77	1.9424	3.8	(2,0,6)
46.97	1.9345	6.7	(3,2,3)
47.04	1.9320	2.8	(4,0,0)
49.05	1.8572	12.2	(4,0,2)
50.08	1.8215	3.3	(3,3,0)

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Energy Properties

Formation Energy/atom

-0.75238

eV/atom

Energy/atom

-32.70919

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.7092

eV/atom

Volume/atom

25.16

Å³

c/a Ratio

1.7445

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

1.2067

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001500

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.625

Element Family

4d-TM

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9003

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4847

J/mol·K

Ω Parameter

0.3034

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.713%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4459

smaller = more stable mixing

VEC

5.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-45.356

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8194

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.573

Family

Y-rich Multi-Component

Matrix Element

Y · 0.625

Related Tasks

Related computation task IDs (1)

aaahfkgz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293653

Reference Citation

The crystal structure and related material properties of Y5HgIr2 were obtained from the Materials Project database (MP-ID: mp-3293653, 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_Y5HgIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.72780675
_cell_length_b   7.72780675
_cell_length_c   13.48128698
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y5HgIr2
_chemical_formula_sum   'Y20 Hg4 Ir8'
_cell_volume   805.08893929
_cell_formula_units_Z   4
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  0.83856499  0.83757674  0.88536304  1.0
  Y  Y1  1  0.16242326  0.16143501  0.61463696  1.0
  Y  Y2  1  0.83856499  0.16242326  0.38536304  1.0
  Y  Y3  1  0.16143501  0.83757674  0.38536304  1.0
  Y  Y4  1  0.33757674  0.33856499  0.38536304  1.0
  Y  Y5  1  0.83757674  0.16143501  0.11463696  1.0
  Y  Y6  1  0.33757674  0.66143501  0.88536304  1.0
  Y  Y7  1  0.16242326  0.83856499  0.11463696  1.0
  Y  Y8  1  0.50000000  0.00000000  0.75096727  1.0
  Y  Y9  1  0.00000000  0.50000000  0.24903273  1.0
  Y  Y10  1  0.33856499  0.66242326  0.61463696  1.0
  Y  Y11  1  0.66143501  0.66242326  0.11463696  1.0
  Y  Y12  1  0.66143501  0.33757674  0.61463696  1.0
  Y  Y13  1  0.00000000  0.50000000  0.74903273  1.0
  Y  Y14  1  0.83757674  0.83856499  0.61463696  1.0
  Y  Y15  1  0.66242326  0.33856499  0.88536304  1.0
  Y  Y16  1  0.16143501  0.16242326  0.88536304  1.0
  Y  Y17  1  0.50000000  0.00000000  0.25096727  1.0
  Y  Y18  1  0.66242326  0.66143501  0.38536304  1.0
  Y  Y19  1  0.33856499  0.33757674  0.11463696  1.0
  Hg  Hg20  1  0.00000000  0.50000000  0.00006133  1.0
  Hg  Hg21  1  0.50000000  0.00000000  0.99993867  1.0
  Hg  Hg22  1  0.50000000  0.00000000  0.49993867  1.0
  Hg  Hg23  1  0.00000000  0.50000000  0.50006133  1.0
  Ir  Ir24  1  0.63754749  0.36245251  0.25000000  1.0
  Ir  Ir25  1  0.36245251  0.63754749  0.25000000  1.0
  Ir  Ir26  1  0.13754749  0.13754749  0.25000000  1.0
  Ir  Ir27  1  0.36245251  0.36245251  0.75000000  1.0
  Ir  Ir28  1  0.13754749  0.86245251  0.75000000  1.0
  Ir  Ir29  1  0.86245251  0.86245251  0.25000000  1.0
  Ir  Ir30  1  0.63754749  0.63754749  0.75000000  1.0
  Ir  Ir31  1  0.86245251  0.13754749  0.75000000  1.0

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