Y4TaBe4Ir9

High-Entropy Materials HEA

MP-ID: mp-3295204 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Y4TaBe4Ir9

MP-ID

mp-3295204

Elements

Sites

Density

13.4096

g/cm³

Volume

570.27

Å³

Cell a

5.5049

Cell b

5.5049

Cell c

21.7292

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
8.14	10.8646	3.1	(0,0,0,2)
18.61	4.7674	14.0	(1,0,-1,0)
19.06	4.6567	14.5	(1,0,-1,1)
20.34	4.3656	3.7	(1,0,-1,2)
22.32	3.9822	3.9	(1,0,-1,3)
24.58	3.6215	45.7	(0,0,0,6)
24.85	3.5832	2.8	(1,0,-1,4)
27.78	3.2117	6.7	(1,0,-1,5)
31.01	2.8838	4.6	(1,0,-1,6)
32.98	2.7162	6.9	(0,0,0,8)
33.59	2.6682	7.4	(2,-1,-1,2)
34.48	2.6013	50.0	(1,0,-1,7)
36.60	2.4553	8.7	(2,-1,-1,4)
37.74	2.3837	25.5	(2,0,-2,0)
37.97	2.3695	100.0	(2,0,-2,1)
38.13	2.3600	7.7	(1,0,-1,8)
38.67	2.3283	1.0	(0,2,-2,2)
38.67	2.3283	2.0	(2,0,-2,2)
39.81	2.2642	16.8	(2,0,-2,3)
41.19	2.1914	55.8	(2,-1,-1,6)
41.36	2.1828	3.6	(2,0,-2,4)
41.56	2.1729	3.8	(0,0,0,10)
41.94	2.1539	2.3	(1,0,-1,9)
43.29	2.0900	22.9	(2,0,-2,5)

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Energy Properties

Formation Energy/atom

-0.82847

eV/atom

Energy/atom

-35.18582

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.1858

eV/atom

Volume/atom

15.84

Å³

c/a Ratio

3.9472

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

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

Ir · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1756

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7742

J/mol·K

Ω Parameter

0.4342

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.462%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4141

smaller = more stable mixing

VEC

5.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-51.750

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8480

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmoq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295204

Reference Citation

The crystal structure and related material properties of Y4TaBe4Ir9 were obtained from the Materials Project database (MP-ID: mp-3295204, 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_Y4TaBe4Ir9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.50493185
_cell_length_b   5.50493197
_cell_length_c   21.72919505
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999928
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y4TaBe4Ir9
_chemical_formula_sum   'Y8 Ta2 Be8 Ir18'
_cell_volume   570.26691605
_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  0.33333300  0.66666700  0.52733306  1.0
  Y  Y1  1  0.66666700  0.33333300  0.47266694  1.0
  Y  Y2  1  0.66666700  0.33333300  0.02733306  1.0
  Y  Y3  1  0.33333300  0.66666700  0.97266694  1.0
  Y  Y4  1  0.33333300  0.66666700  0.67535174  1.0
  Y  Y5  1  0.66666700  0.33333300  0.32464826  1.0
  Y  Y6  1  0.66666700  0.33333300  0.17535174  1.0
  Y  Y7  1  0.33333300  0.66666700  0.82464826  1.0
  Ta  Ta8  1  0.00000000  0.00000000  0.00000000  1.0
  Ta  Ta9  1  0.00000000  0.00000000  0.50000000  1.0
  Be  Be10  1  0.33333300  0.66666700  0.17439665  1.0
  Be  Be11  1  0.66666700  0.33333300  0.82560335  1.0
  Be  Be12  1  0.66666700  0.33333300  0.67439665  1.0
  Be  Be13  1  0.33333300  0.66666700  0.32560335  1.0
  Be  Be14  1  0.00000000  0.00000000  0.17089451  1.0
  Be  Be15  1  0.00000000  0.00000000  0.82910549  1.0
  Be  Be16  1  0.00000000  0.00000000  0.67089451  1.0
  Be  Be17  1  0.00000000  0.00000000  0.32910549  1.0
  Ir  Ir18  1  0.17001158  0.34002416  0.09418247  1.0
  Ir  Ir19  1  0.82998842  0.65997584  0.90581753  1.0
  Ir  Ir20  1  0.65997584  0.82998842  0.09418247  1.0
  Ir  Ir21  1  0.82998842  0.65997584  0.59418247  1.0
  Ir  Ir22  1  0.34002416  0.17001158  0.90581753  1.0
  Ir  Ir23  1  0.17001158  0.34002416  0.40581753  1.0
  Ir  Ir24  1  0.17001158  0.82998842  0.09418247  1.0
  Ir  Ir25  1  0.34002416  0.17001158  0.59418247  1.0
  Ir  Ir26  1  0.82998842  0.17001158  0.90581753  1.0
  Ir  Ir27  1  0.65997584  0.82998842  0.40581753  1.0
  Ir  Ir28  1  0.82998842  0.17001158  0.59418247  1.0
  Ir  Ir29  1  0.17001158  0.82998842  0.40581753  1.0
  Ir  Ir30  1  0.16559489  0.33118878  0.25000000  1.0
  Ir  Ir31  1  0.83440511  0.66881122  0.75000000  1.0
  Ir  Ir32  1  0.66881122  0.83440511  0.25000000  1.0
  Ir  Ir33  1  0.33118878  0.16559489  0.75000000  1.0
  Ir  Ir34  1  0.16559489  0.83440511  0.25000000  1.0
  Ir  Ir35  1  0.83440511  0.16559489  0.75000000  1.0

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