Zr5Pa3(P3Ir4)4
High-Entropy Materials HEAMP-ID: mp-3292875 · Space group: P-62m (#189)
Basic Information
Formula
Zr5Pa3(P3Ir4)4
MP-ID
mp-3292875
Elements
4
Sites
36
Density
13.5496
g/cm³
Volume
563.30
ų
Cell a
12.7475
Å
Cell b
12.7475
Å
Cell c
4.0027
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 8.01 | 11.0397 | 6.8 | (1,0,-1,0) |
| 13.89 | 6.3738 | 2.9 | (2,-1,-1,0) |
| 16.06 | 5.5199 | 2.0 | (2,0,-2,0) |
| 21.29 | 4.1726 | 2.7 | (3,-1,-2,0) |
| 22.21 | 4.0027 | 1.9 | (0,0,0,1) |
| 26.29 | 3.3897 | 1.4 | (2,-1,-1,1) |
| 28.00 | 3.1869 | 7.1 | (2,2,-4,0) |
| 28.00 | 3.1869 | 14.2 | (4,-2,-2,0) |
| 29.17 | 3.0619 | 1.8 | (4,-1,-3,0) |
| 30.96 | 2.8886 | 13.6 | (3,-1,-2,1) |
| 35.44 | 2.5327 | 2.9 | (5,-2,-3,0) |
| 36.02 | 2.4932 | 100.0 | (4,-2,-2,1) |
| 36.96 | 2.4319 | 7.9 | (4,-1,-3,1) |
| 37.33 | 2.4091 | 2.5 | (4,1,-5,0) |
| 37.33 | 2.4091 | 2.5 | (5,-1,-4,0) |
| 39.67 | 2.2722 | 2.5 | (4,0,-4,1) |
| 40.87 | 2.2079 | 4.5 | (5,0,-5,0) |
| 42.55 | 2.1246 | 2.4 | (6,-3,-3,0) |
| 43.37 | 2.0863 | 1.8 | (6,-2,-4,0) |
| 43.86 | 2.0641 | 2.8 | (4,1,-5,1) |
| 43.86 | 2.0641 | 2.8 | (5,-1,-4,1) |
| 45.31 | 2.0014 | 18.5 | (0,0,0,2) |
| 45.76 | 1.9828 | 3.7 | (6,-1,-5,0) |
| 45.76 | 1.9828 | 1.9 | (6,-5,-1,0) |
Energy Properties
Formation Energy/atom
-1.06448
eV/atom
Energy/atom
-36.90035
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-36.9004
eV/atom
Volume/atom
15.65
ų
c/a Ratio
0.3140
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0007
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 · 0.444
Element Family
5d-TM
Solute Fraction
0.556
Interstitial Fraction
0.333
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2079
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0422
J/mol·K
Ω Parameter
1.1391
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.033%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3357
smaller = more stable mixing
VEC
6.788
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-15.623
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8713
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292875
Reference Citation
The crystal structure and related material properties of Zr5Pa3(P3Ir4)4 were obtained from the Materials Project database (MP-ID: mp-3292875, 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_Zr5Pa3(P3Ir4)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.74753611
_cell_length_b 12.74753663
_cell_length_c 4.00273136
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999356
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5Pa3(P3Ir4)4
_chemical_formula_sum 'Zr5 Pa3 P12 Ir16'
_cell_volume 563.29983374
_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
Zr Zr0 1 0.45083594 0.45083594 0.00000000 1.0
Zr Zr1 1 0.54916406 0.00000000 0.00000000 1.0
Zr Zr2 1 0.00000000 0.54916406 0.00000000 1.0
Zr Zr3 1 0.66666700 0.33333300 0.00000000 1.0
Zr Zr4 1 0.33333300 0.66666700 0.00000000 1.0
Pa Pa5 1 0.81766675 0.81766675 0.50000000 1.0
Pa Pa6 1 0.18233325 1.00000000 0.50000000 1.0
Pa Pa7 1 1.00000000 0.18233325 0.50000000 1.0
P P8 1 0.64096995 0.64096995 0.00000000 1.0
P P9 1 0.35903005 1.00000000 0.00000000 1.0
P P10 1 1.00000000 0.35903005 0.00000000 1.0
P P11 1 0.48614617 0.31725655 0.50000000 1.0
P P12 1 0.68274345 0.16888962 0.50000000 1.0
P P13 1 0.83111038 0.51385383 0.50000000 1.0
P P14 1 0.51385383 0.83111038 0.50000000 1.0
P P15 1 0.16888962 0.68274345 0.50000000 1.0
P P16 1 0.82202949 0.00000000 0.00000000 1.0
P P17 1 0.00000000 0.82202949 0.00000000 1.0
P P18 1 0.31725655 0.48614617 0.50000000 1.0
P P19 1 0.17797051 0.17797051 0.00000000 1.0
Ir Ir20 1 0.18851117 0.36700686 0.00000000 1.0
Ir Ir21 1 0.17849569 0.81148883 0.00000000 1.0
Ir Ir22 1 0.82150431 0.63299314 0.00000000 1.0
Ir Ir23 1 0.81148883 0.17849569 0.00000000 1.0
Ir Ir24 1 0.36700686 0.18851117 0.00000000 1.0
Ir Ir25 1 0.14102831 0.49331885 0.50000000 1.0
Ir Ir26 1 0.35228954 0.85897169 0.50000000 1.0
Ir Ir27 1 0.50668115 0.64771046 0.50000000 1.0
Ir Ir28 1 0.64771046 0.50668115 0.50000000 1.0
Ir Ir29 1 0.85897169 0.35228954 0.50000000 1.0
Ir Ir30 1 0.49331885 0.14102831 0.50000000 1.0
Ir Ir31 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir32 1 0.71870028 1.00000000 0.50000000 1.0
Ir Ir33 1 1.00000000 0.71870028 0.50000000 1.0
Ir Ir34 1 0.63299314 0.82150431 0.00000000 1.0
Ir Ir35 1 0.28129972 0.28129972 0.50000000 1.0
