Y2PaIr2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3249028 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Y2PaIr2

MP-ID

mp-3249028

Elements

Sites

Density

11.2174

g/cm³

Volume

117.43

Å³

Cell a

6.0536

Cell b

6.0536

Cell c

6.0536

α Angle

143.17

β Angle

115.42

γ Angle

76.73

Space Group

Immm

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
16.58	5.3453	7.1	(0,1,-1)
18.69	4.7465	100.0	(1,1,-1)
25.10	3.5478	2.0	(0,1,0)
25.10	3.5478	2.0	(1,0,-1)
27.08	3.2924	6.3	(1,-1,0)
31.47	2.8424	11.9	(1,2,-2)
31.47	2.8424	11.9	(2,1,-1)
33.11	2.7053	48.1	(0,2,-1)
33.11	2.7053	48.1	(2,0,-1)
33.53	2.6727	14.8	(0,2,-2)
36.87	2.4382	8.3	(1,2,-1)
36.87	2.4382	8.3	(2,1,-2)
37.63	2.3901	32.8	(1,-2,1)
37.63	2.3901	98.5	(1,0,1)
37.91	2.3733	33.6	(2,2,-2)
43.02	2.1025	19.0	(1,-2,2)
46.65	1.9469	7.9	(0,3,-2)
46.65	1.9469	7.9	(2,1,0)
46.65	1.9469	15.7	(3,0,-1)
47.21	1.9252	6.8	(1,3,-2)
47.21	1.9252	6.8	(3,1,-2)
47.54	1.9125	26.7	(1,-1,-1)
48.47	1.8782	3.0	(2,-2,1)
51.27	1.7818	13.3	(0,3,-3)

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Energy Properties

Formation Energy/atom

-0.88832

eV/atom

Energy/atom

-45.32870

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-45.3287

eV/atom

Volume/atom

23.49

Å³

c/a Ratio

1.0000

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 · 0.400

Element Family

4d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.5256

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.273%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4462

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.434

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.441

Family

Y-rich Multi-Component

Matrix Element

Y · 0.400

Related Tasks

Related computation task IDs (1)

aaahcwgq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249028

Reference Citation

The crystal structure and related material properties of Y2PaIr2 were obtained from the Materials Project database (MP-ID: mp-3249028, 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

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Raw CIF Data

# generated using pymatgen
data_Y2PaIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05364045
_cell_length_b   6.05364167
_cell_length_c   6.05364046
_cell_angle_alpha   143.16701427
_cell_angle_beta   115.41550329
_cell_angle_gamma   76.72847978
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2PaIr2
_chemical_formula_sum   'Y2 Pa1 Ir2'
_cell_volume   117.43180274
_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
  Y  Y0  1  0.69533923  0.19533923  0.50000000  1.0
  Y  Y1  1  0.30466077  0.80465977  0.49999900  1.0
  Pa  Pa2  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir3  1  0.71375732  0.50000000  0.21375732  1.0
  Ir  Ir4  1  0.28624268  0.49999900  0.78624168  1.0

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