Basic Information
Formula
PrZnIn
MP-ID
mp-1018952
Elements
3
Sites
6
Density
7.1165
g/cm³
Volume
149.86
ų
Cell a
4.7107
Å
Cell b
4.7107
Å
Cell c
7.7984
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
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 |
|---|---|---|---|
| 21.79 | 4.0796 | 2.6 | (1,-1,0,0) |
| 21.79 | 4.0796 | 5.2 | (1,0,-1,0) |
| 22.81 | 3.8992 | 2.3 | (0,0,0,2) |
| 24.63 | 3.6148 | 7.9 | (1,0,-1,1) |
| 31.75 | 2.8188 | 50.0 | (1,-1,0,2) |
| 31.75 | 2.8188 | 100.0 | (1,0,-1,2) |
| 38.21 | 2.3553 | 59.1 | (2,-1,-1,0) |
| 38.21 | 2.3553 | 29.6 | (1,1,-2,0) |
| 41.18 | 2.1922 | 2.0 | (1,0,-1,3) |
| 44.96 | 2.0161 | 2.1 | (2,-1,-1,2) |
| 46.59 | 1.9496 | 16.7 | (0,0,0,4) |
| 50.50 | 1.8074 | 13.4 | (2,-2,0,2) |
| 50.50 | 1.8074 | 26.8 | (2,0,-2,2) |
| 51.99 | 1.7590 | 1.6 | (1,0,-1,4) |
| 61.77 | 1.5018 | 42.0 | (2,-1,-1,4) |
| 65.05 | 1.4339 | 12.3 | (3,-2,-1,2) |
| 65.05 | 1.4339 | 12.3 | (3,-1,-2,2) |
| 65.05 | 1.4339 | 12.3 | (2,1,-3,2) |
| 69.07 | 1.3599 | 5.0 | (3,-3,0,0) |
| 69.07 | 1.3599 | 9.9 | (3,0,-3,0) |
| 77.00 | 1.2384 | 3.8 | (1,-1,0,6) |
| 77.00 | 1.2384 | 7.5 | (1,0,-1,6) |
| 81.78 | 1.1777 | 6.2 | (4,-2,-2,0) |
| 81.78 | 1.1777 | 3.1 | (2,2,-4,0) |
Energy Properties
Formation Energy/atom
-0.43809
eV/atom
Energy/atom
-3.37622
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.8473
eV/atom
Volume/atom
24.98
ų
c/a Ratio
1.6555
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0022
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pr · 0.333
Element Family
Lanthanide
Solute Fraction
0.667
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
1.8785
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.036%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2808
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.777
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018952
Reference Citation
The crystal structure and related material properties of PrZnIn were obtained from the Materials Project database (MP-ID: mp-1018952, 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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_PrZnIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71066958
_cell_length_b 4.71066958
_cell_length_c 7.79835433
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001258
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrZnIn
_chemical_formula_sum 'Pr2 Zn2 In2'
_cell_volume 149.86451939
_cell_formula_units_Z 2
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 0.50000000 1.0
Pr Pr1 1 0.00000000 -0.00000000 0.00000000 1.0
Zn Zn2 1 0.33333300 0.66666700 0.75000000 1.0
Zn Zn3 1 0.66666700 0.33333300 0.25000000 1.0
In In4 1 0.33333300 0.66666700 0.25000000 1.0
In In5 1 0.66666700 0.33333300 0.75000000 1.0
