PrZnInCu4

高熵材料 HEA

MP-ID: mp-3293761 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

PrZnInCu4

MP-ID

mp-3293761

Elements

Sites

Density

8.4432

g/cm³

Volume

452.60

Å³

Cell a

5.0744

Cell b

8.3350

Cell c

10.7011

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

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
19.36	4.5850	1.2	(1,0,1)
21.32	4.1675	1.1	(0,2,0)
22.13	4.0173	1.3	(1,1,1)
26.46	3.3679	2.3	(1,1,2)
27.12	3.2878	8.3	(0,2,2)
27.70	3.2206	2.1	(1,2,0)
28.95	3.0839	6.5	(1,2,1)
30.64	2.9182	33.7	(1,0,3)
32.51	2.7542	31.9	(1,1,3)
33.32	2.6892	4.2	(0,3,1)
35.23	2.5473	39.2	(0,1,4)
35.38	2.5372	40.0	(2,0,0)
36.44	2.4657	20.3	(0,3,2)
37.63	2.3904	71.6	(1,2,3)
37.86	2.3761	100.0	(1,3,1)
38.01	2.3671	9.9	(2,1,1)
39.30	2.2925	21.7	(2,0,2)
40.05	2.2513	1.9	(0,2,4)
40.68	2.2178	21.6	(1,3,2)
40.82	2.2104	6.6	(2,1,2)
41.18	2.1919	4.1	(0,3,3)
41.68	2.1672	21.8	(2,2,0)
42.56	2.1240	37.0	(2,2,1)
43.66	2.0730	30.0	(0,1,5)

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Energy Properties

Formation Energy/atom

-0.27721

eV/atom

Energy/atom

-15.17440

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.1744

eV/atom

Volume/atom

16.16

Å³

c/a Ratio

2.1089

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.571

Element Family

3d-TM

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

2.6867

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.275%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2630

smaller = more stable mixing

VEC

8.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.959

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkld

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293761

Reference Citation

The crystal structure and related material properties of PrZnInCu4 were obtained from the Materials Project database (MP-ID: mp-3293761, 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…

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Raw CIF Data

# generated using pymatgen
data_PrZnInCu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07435045
_cell_length_b   8.33496082
_cell_length_c   10.70106398
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrZnInCu4
_chemical_formula_sum   'Pr4 Zn4 In4 Cu16'
_cell_volume   452.59628145
_cell_formula_units_Z   4
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  0.25000000  0.75520904  0.05740231  1.0
  Pr  Pr1  1  0.75000000  0.24479096  0.94259769  1.0
  Pr  Pr2  1  0.75000000  0.74479096  0.55740231  1.0
  Pr  Pr3  1  0.25000000  0.25520904  0.44259769  1.0
  Zn  Zn4  1  0.25000000  0.81539024  0.74140372  1.0
  Zn  Zn5  1  0.75000000  0.18460976  0.25859628  1.0
  Zn  Zn6  1  0.75000000  0.68460976  0.24140372  1.0
  Zn  Zn7  1  0.25000000  0.31539024  0.75859628  1.0
  In  In8  1  0.25000000  0.63888982  0.36367179  1.0
  In  In9  1  0.75000000  0.36111018  0.63632821  1.0
  In  In10  1  0.75000000  0.86111018  0.86367179  1.0
  In  In11  1  0.25000000  0.13888982  0.13632821  1.0
  Cu  Cu12  1  0.50256027  0.56579404  0.81260040  1.0
  Cu  Cu13  1  0.49743973  0.43420596  0.18739960  1.0
  Cu  Cu14  1  0.49743973  0.93420596  0.31260040  1.0
  Cu  Cu15  1  0.00256027  0.43420596  0.18739960  1.0
  Cu  Cu16  1  0.50256027  0.06579404  0.68739960  1.0
  Cu  Cu17  1  0.99743973  0.56579404  0.81260040  1.0
  Cu  Cu18  1  0.99743973  0.06579404  0.68739960  1.0
  Cu  Cu19  1  0.00256027  0.93420596  0.31260040  1.0
  Cu  Cu20  1  0.25000000  0.55809750  0.60808269  1.0
  Cu  Cu21  1  0.75000000  0.44190250  0.39191731  1.0
  Cu  Cu22  1  0.75000000  0.94190250  0.10808269  1.0
  Cu  Cu23  1  0.25000000  0.05809750  0.89191731  1.0
  Cu  Cu24  1  0.25000000  0.91813277  0.51483293  1.0
  Cu  Cu25  1  0.75000000  0.08186723  0.48516707  1.0
  Cu  Cu26  1  0.75000000  0.58186723  0.01483293  1.0
  Cu  Cu27  1  0.25000000  0.41813277  0.98516707  1.0

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