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Y2PaNiIr

High-Entropy Materials HEA

MP-ID: mp-3246861 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
Y2PaNiIr
MP-ID
mp-3246861
Elements
4
Sites
5
Density
9.7118
g/cm³
Volume
112.81
ų
Cell a
6.0103
Å
Cell b
6.0103
Å
Cell c
6.0103
Å
α Angle
143.41
°
β Angle
117.13
°
γ Angle
74.99
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
Yes
Packing Fraction
-

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
16.92 5.2387 15.7 (0,1,-1)
16.92 5.2387 15.7 (1,0,0)
18.61 4.7685 61.4 (1,1,-1)
27.59 3.2330 5.9 (1,-1,0)
27.59 3.2330 5.9 (0,0,1)
28.47 3.1346 6.5 (1,-1,1)
31.55 2.8353 36.7 (1,2,-2)
33.49 2.6760 100.0 (2,0,-1)
34.23 2.6193 3.4 (0,2,-2)
34.23 2.6193 3.4 (2,0,0)
36.97 2.4312 6.6 (2,1,-2)
37.73 2.3843 25.4 (2,2,-2)
38.51 2.3376 71.9 (1,-2,1)
38.51 2.3376 24.0 (1,0,1)
44.38 2.0413 14.4 (1,-2,2)
47.32 1.9211 9.4 (0,3,-2)
47.32 1.9211 9.4 (1,2,-3)
47.38 1.9189 15.3 (3,1,-2)
48.23 1.8867 20.5 (1,-1,-1)
49.88 1.8281 1.1 (2,-2,1)
51.48 1.7751 4.0 (2,-1,-1)
52.13 1.7544 8.8 (2,0,-2)
52.40 1.7462 10.7 (0,3,-3)
52.40 1.7462 10.7 (3,0,0)
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Energy Properties

Formation Energy/atom
-0.62064
eV/atom
Energy/atom
-36.98550
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-36.9855
eV/atom
Volume/atom
22.56
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

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
1.3322
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0757
J/mol·K
Ω Parameter
0.7310
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.492%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3884
smaller = more stable mixing
VEC
6.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-30.018
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9610
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)
aaahctbh

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3246861
Reference Citation

The crystal structure and related material properties of Y2PaNiIr were obtained from the Materials Project database (MP-ID: mp-3246861, 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…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Y2PaNiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01032980
_cell_length_b   6.01033007
_cell_length_c   6.01032991
_cell_angle_alpha   143.40916099
_cell_angle_beta   117.12965436
_cell_angle_gamma   74.99411397
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2PaNiIr
_chemical_formula_sum   'Y2 Pa1 Ni1 Ir1'
_cell_volume   112.80676317
_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  0.70199211  0.19604915  0.50594296  1.0
  Y  Y1  1  0.30989280  0.80395085  0.50594296  1.0
  Pa  Pa2  1  0.99271495  1.00000000  0.99271495  1.0
  Ni  Ni3  1  0.71326444  0.50000000  0.21326444  1.0
  Ir  Ir4  1  0.28213569  0.50000000  0.78213569  1.0
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