Pr3Zn2B4Ir9
High-Entropy Materials HEAMP-ID: mp-3292503 · Space group: P6/mmm (#191)
Basic Information
Formula
Pr3Zn2B4Ir9
MP-ID
mp-3292503
Elements
4
Sites
18
Density
14.2118
g/cm³
Volume
271.86
ų
Cell a
5.5708
Å
Cell b
5.5708
Å
Cell c
10.1155
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
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 |
|---|---|---|---|
| 8.74 | 10.1155 | 5.3 | (0,0,0,1) |
| 17.53 | 5.0577 | 3.1 | (0,0,0,2) |
| 18.39 | 4.8244 | 7.3 | (1,0,-1,0) |
| 25.52 | 3.4910 | 1.1 | (1,0,-1,2) |
| 26.43 | 3.3718 | 12.3 | (0,0,0,3) |
| 32.39 | 2.7637 | 15.0 | (1,0,-1,3) |
| 32.39 | 2.7637 | 30.0 | (1,-1,0,3) |
| 33.37 | 2.6854 | 1.7 | (2,-1,-1,1) |
| 35.50 | 2.5289 | 12.3 | (0,0,0,4) |
| 36.84 | 2.4399 | 4.1 | (2,-1,-1,2) |
| 37.28 | 2.4122 | 100.0 | (2,0,-2,0) |
| 38.36 | 2.3464 | 1.6 | (2,0,-2,1) |
| 38.36 | 2.3464 | 3.3 | (2,-2,0,1) |
| 40.26 | 2.2398 | 8.4 | (1,0,-1,4) |
| 41.47 | 2.1773 | 4.7 | (2,0,-2,2) |
| 41.47 | 2.1773 | 2.3 | (0,2,-2,2) |
| 42.08 | 2.1474 | 38.6 | (2,-1,-1,3) |
| 44.80 | 2.0231 | 2.7 | (0,0,0,5) |
| 46.28 | 1.9619 | 29.8 | (2,0,-2,3) |
| 48.63 | 1.8723 | 1.2 | (2,-1,-1,4) |
| 52.42 | 1.7455 | 17.7 | (2,0,-2,4) |
| 54.42 | 1.6859 | 4.1 | (0,0,0,6) |
| 57.45 | 1.6039 | 3.0 | (3,-1,-2,3) |
| 57.45 | 1.6039 | 15.0 | (3,-2,-1,3) |
Energy Properties
Formation Energy/atom
-0.71697
eV/atom
Energy/atom
-34.41989
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-34.4199
eV/atom
Volume/atom
15.10
ų
c/a Ratio
1.8158
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
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 · 0.500
Element Family
5d-TM
Solute Fraction
0.500
Interstitial Fraction
0.222
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2236
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.1728
J/mol·K
Ω Parameter
2.1540
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
22.002%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3931
smaller = more stable mixing
VEC
7.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-10.248
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8826
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292503
Reference Citation
The crystal structure and related material properties of Pr3Zn2B4Ir9 were obtained from the Materials Project database (MP-ID: mp-3292503, 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_Pr3Zn2B4Ir9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57077837
_cell_length_b 5.57077756
_cell_length_c 10.11545103
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999904
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Zn2B4Ir9
_chemical_formula_sum 'Pr3 Zn2 B4 Ir9'
_cell_volume 271.86142327
_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
Pr Pr0 1 0.00000000 0.00000000 0.65932312 1.0
Pr Pr1 1 0.00000000 0.00000000 0.34067688 1.0
Pr Pr2 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn3 1 0.33333300 0.66666700 0.00000000 1.0
Zn Zn4 1 0.66666700 0.33333300 0.00000000 1.0
B B5 1 0.33333300 0.66666700 0.65357749 1.0
B B6 1 0.66666700 0.33333300 0.65357749 1.0
B B7 1 0.66666700 0.33333300 0.34642251 1.0
B B8 1 0.33333300 0.66666700 0.34642251 1.0
Ir Ir9 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir10 1 0.00000000 0.50000000 0.50000000 1.0
Ir Ir11 1 0.50000000 0.00000000 0.20629373 1.0
Ir Ir12 1 0.50000000 0.50000000 0.20629373 1.0
Ir Ir13 1 0.00000000 0.50000000 0.20629373 1.0
Ir Ir14 1 0.50000000 0.00000000 0.79370627 1.0
Ir Ir15 1 0.50000000 0.50000000 0.79370627 1.0
Ir Ir16 1 0.00000000 0.50000000 0.79370627 1.0
Ir Ir17 1 0.50000000 0.00000000 0.50000000 1.0
