Pr2Zn2IrPd

高熵材料 HEA

MP-ID: mp-3293588 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

Pr2Zn2IrPd

MP-ID

mp-3293588

Elements

Sites

Density

9.4883

g/cm³

Volume

248.96

Å³

Cell a

4.2915

Cell b

7.1209

Cell c

8.1467

α Angle

89.92

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

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
10.86	8.1467	15.4	(0,0,1)
16.52	5.3651	6.1	(0,1,1)
16.55	5.3579	4.4	(0,1,-1)
21.82	4.0734	3.2	(0,0,2)
24.21	3.6756	6.5	(1,1,0)
25.01	3.5605	2.7	(0,2,0)
25.17	3.5378	13.6	(0,1,2)
25.20	3.5337	16.4	(0,1,-2)
26.60	3.3512	17.6	(1,1,1)
26.61	3.3495	18.4	(1,1,-1)
27.35	3.2609	7.8	(0,2,-1)
30.25	2.9544	2.7	(1,0,2)
32.68	2.7402	15.7	(1,2,0)
32.81	2.7298	40.6	(1,1,2)
32.83	2.7279	47.8	(1,1,-2)
33.40	2.6825	18.3	(0,2,2)
33.45	2.6790	21.6	(0,2,-2)
34.52	2.5980	100.0	(1,2,1)
34.55	2.5964	93.5	(1,2,-1)
35.36	2.5385	21.8	(0,1,3)
35.39	2.5362	8.3	(0,1,-3)
39.26	2.2947	92.3	(1,0,3)
39.53	2.2797	18.2	(0,3,1)
39.56	2.2781	10.4	(0,3,-1)

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Energy Properties

Formation Energy/atom

-0.68115

eV/atom

Energy/atom

-26.00598

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.0060

eV/atom

Volume/atom

20.75

Å³

c/a Ratio

1.8984

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0017

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

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

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

1.4085

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.462%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4369

smaller = more stable mixing

VEC

8.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.947

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkem

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293588

Reference Citation

The crystal structure and related material properties of Pr2Zn2IrPd were obtained from the Materials Project database (MP-ID: mp-3293588, 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_Pr2Zn2IrPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29145682
_cell_length_b   7.12093583
_cell_length_c   8.14671638
_cell_angle_alpha   89.92300393
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr2Zn2IrPd
_chemical_formula_sum   'Pr4 Zn4 Ir2 Pd2'
_cell_volume   248.95681780
_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  0.25000000  0.53329881  0.19704718  1.0
  Pr  Pr1  1  0.75000000  0.46670119  0.80295282  1.0
  Pr  Pr2  1  0.25000000  0.02697046  0.31303254  1.0
  Pr  Pr3  1  0.75000000  0.97302954  0.68696746  1.0
  Zn  Zn4  1  0.25000000  0.64879506  0.56569428  1.0
  Zn  Zn5  1  0.75000000  0.35120494  0.43430572  1.0
  Zn  Zn6  1  0.25000000  0.15340947  0.92983015  1.0
  Zn  Zn7  1  0.75000000  0.84659053  0.07016985  1.0
  Ir  Ir8  1  0.75000000  0.73202126  0.38749354  1.0
  Ir  Ir9  1  0.25000000  0.26797874  0.61250646  1.0
  Pd  Pd10  1  0.75000000  0.22759648  0.10843940  1.0
  Pd  Pd11  1  0.25000000  0.77240352  0.89156060  1.0

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