Pr2ZnGa3Ni2

High-Entropy Materials HEA

MP-ID: mp-3252522 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Pr2ZnGa3Ni2

MP-ID

mp-3252522

Elements

Sites

Density

7.3148

g/cm³

Volume

152.96

Å³

Cell a

8.9224

Cell b

8.9224

Cell c

4.2534

α Angle

90.00

β Angle

90.00

γ Angle

153.15

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
10.19	8.6786	2.4	(1,-1,0)
20.47	4.3393	1.6	(2,-2,0)
26.46	3.3688	13.8	(2,-1,0)
29.41	3.0375	29.6	(2,-2,1)
30.56	2.9256	20.4	(1,0,1)
30.91	2.8929	5.8	(3,-3,0)
33.68	2.6610	3.1	(3,-2,0)
33.95	2.6408	100.0	(2,-1,1)
37.60	2.3920	15.0	(3,-3,1)
39.97	2.2559	6.0	(3,-2,1)
41.63	2.1696	1.1	(4,-4,0)
42.49	2.1277	18.5	(4,-3,0)
42.49	2.1277	18.5	(3,-4,0)
42.51	2.1267	29.4	(0,0,2)
43.69	2.0718	27.2	(1,1,0)
47.02	1.9327	11.2	(4,-4,1)
47.80	1.9029	2.9	(4,-3,1)
50.77	1.7983	4.6	(2,-1,2)
53.48	1.7135	2.5	(3,-3,2)
53.54	1.7116	5.5	(3,-1,1)
53.54	1.7116	5.5	(1,-3,1)
54.48	1.6844	2.4	(4,-2,0)
55.30	1.6613	1.5	(3,-2,2)
56.94	1.6172	1.6	(5,-4,1)

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Energy Properties

Formation Energy/atom

-0.60415

eV/atom

Energy/atom

-16.35543

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.3554

eV/atom

Volume/atom

19.12

Å³

c/a Ratio

0.4767

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.375

Element Family

PostTransition-Noble

Solute Fraction

0.625

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3209

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.9819

J/mol·K

Ω Parameter

0.9343

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.402%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3067

smaller = more stable mixing

VEC

5.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.981

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbla

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252522

Reference Citation

The crystal structure and related material properties of Pr2ZnGa3Ni2 were obtained from the Materials Project database (MP-ID: mp-3252522, 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_Pr2ZnGa3Ni2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.92243003
_cell_length_b   8.92242967
_cell_length_c   4.25339293
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   153.14623503
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr2ZnGa3Ni2
_chemical_formula_sum   'Pr2 Zn1 Ga3 Ni2'
_cell_volume   152.95589753
_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  0.64316589  0.35683411  0.50000000  1.0
  Pr  Pr1  1  0.35683411  0.64316589  0.50000000  1.0
  Zn  Zn2  1  0.00000000  0.00000000  0.50000000  1.0
  Ga  Ga3  1  0.79093759  0.20906241  0.00000000  1.0
  Ga  Ga4  1  0.20906241  0.79093759  0.00000000  1.0
  Ga  Ga5  1  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni6  1  0.92844791  0.07155209  0.00000000  1.0
  Ni  Ni7  1  0.07155209  0.92844791  0.00000000  1.0

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