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YbPrAlIr2

High-Entropy Materials HEA

MP-ID: mp-3251670 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
YbPrAlIr2
MP-ID
mp-3251670
Elements
4
Sites
5
Density
11.5685
g/cm³
Volume
104.12
ų
Cell a
5.6716
Å
Cell b
5.6716
Å
Cell c
5.6716
Å
α Angle
138.39
°
β Angle
118.02
°
γ Angle
77.44
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
No
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
18.20 4.8747 12.7 (1,0,0)
20.07 4.4251 13.6 (1,1,-1)
24.27 3.6667 43.0 (0,1,0)
26.88 3.3162 37.9 (0,0,1)
33.78 2.6537 51.8 (1,1,0)
34.05 2.6332 21.2 (2,1,-1)
36.88 2.4373 41.9 (2,0,0)
36.88 2.4373 41.9 (0,2,-2)
37.80 2.3802 41.4 (1,2,-1)
37.80 2.3802 41.4 (2,1,-2)
39.45 2.2843 100.0 (1,0,1)
40.78 2.2126 21.0 (2,2,-2)
45.00 2.0143 34.9 (1,-1,-1)
48.93 1.8617 2.1 (0,1,1)
49.40 1.8450 3.3 (2,1,0)
49.40 1.8450 1.1 (1,2,-3)
49.73 1.8333 1.3 (0,2,0)
49.73 1.8333 1.3 (2,0,-2)
51.84 1.7635 3.4 (3,1,-1)
51.84 1.7635 3.4 (1,3,-3)
52.18 1.7529 10.5 (1,-1,2)
54.14 1.6940 7.3 (3,2,-2)
56.47 1.6297 6.3 (2,0,1)
56.65 1.6249 4.1 (3,0,0)
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Energy Properties

Formation Energy/atom
-0.94888
eV/atom
Energy/atom
-36.42571
eV/atom
Energy above Hull
0.0097
eV/atom
Uncorrected Energy
-36.4257
eV/atom
Volume/atom
20.82
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
Ir · 0.400
Element Family
5d-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
3.8637
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.428%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4857
smaller = more stable mixing
VEC
7.600
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.997
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9610
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)
aaahdaeg

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3251670
Reference Citation

The crystal structure and related material properties of YbPrAlIr2 were obtained from the Materials Project database (MP-ID: mp-3251670, 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_YbPrAlIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67158025
_cell_length_b   5.67158011
_cell_length_c   5.67157975
_cell_angle_alpha   138.39324672
_cell_angle_beta   118.02069303
_cell_angle_gamma   77.43715578
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbPrAlIr2
_chemical_formula_sum   'Yb1 Pr1 Al1 Ir2'
_cell_volume   104.11873024
_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
  Yb  Yb0  1  0.69896822  0.19896822  0.50000000  1.0
  Pr  Pr1  1  0.30418125  0.80418225  0.50000100  1.0
  Al  Al2  1  0.99847423  0.99847423  0.00000000  1.0
  Ir  Ir3  1  0.74080385  0.49918815  0.24161570  1.0
  Ir  Ir4  1  0.25757245  0.49918915  0.75838530  1.0
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