Pr2ZnSi4Pd

High-Entropy Materials HEA

MP-ID: mp-3251833 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Pr2ZnSi4Pd

MP-ID

mp-3251833

Elements

Sites

Density

6.2240

g/cm³

Volume

151.00

Å³

Cell a

8.8667

Cell b

8.8667

Cell c

4.1516

α Angle

90.00

β Angle

90.00

γ Angle

152.44

Space Group

Amm2

Point Group

mm2

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
10.27	8.6115	9.3	(1,-1,0)
21.66	4.1022	15.1	(1,0,0)
23.79	3.7397	20.6	(1,-1,1)
26.19	3.4022	1.7	(1,-2,0)
26.19	3.4022	1.7	(2,-1,0)
29.90	2.9886	10.8	(2,-2,1)
30.64	2.9180	1.4	(1,0,1)
31.16	2.8705	15.8	(3,-3,0)
33.57	2.6694	26.0	(3,-2,0)
34.07	2.6315	100.0	(2,-1,1)
38.11	2.3611	9.7	(3,-3,1)
40.16	2.2453	8.2	(3,-2,1)
41.97	2.1529	2.8	(4,-4,0)
42.52	2.1260	1.9	(4,-3,0)
42.82	2.1119	19.1	(1,1,0)
43.60	2.0758	18.1	(0,0,2)
47.58	1.9112	10.5	(4,-4,1)
49.19	1.8522	3.7	(1,0,2)
49.57	1.8389	6.0	(2,0,1)
52.50	1.7431	6.6	(5,-4,0)
53.10	1.7247	4.3	(3,-1,1)
53.90	1.7011	6.7	(4,-2,0)
54.56	1.6821	6.5	(3,-3,2)
56.13	1.6387	11.8	(3,-2,2)

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Energy Properties

Formation Energy/atom

-0.73332

eV/atom

Energy/atom

-16.45507

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.4551

eV/atom

Volume/atom

18.88

Å³

c/a Ratio

0.4682

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

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

1.5254

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.075%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3641

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.656

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdakn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251833

Reference Citation

The crystal structure and related material properties of Pr2ZnSi4Pd were obtained from the Materials Project database (MP-ID: mp-3251833, 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_Pr2ZnSi4Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.86665679
_cell_length_b   8.86665707
_cell_length_c   4.15159756
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   152.44184466
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr2ZnSi4Pd
_chemical_formula_sum   'Pr2 Zn1 Si4 Pd1'
_cell_volume   151.00328602
_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  0.60011717  0.39988283  0.25000000  1.0
  Pr  Pr1  1  0.40028105  0.59971895  0.75000000  1.0
  Zn  Zn2  1  0.74836153  0.25163847  0.75000000  1.0
  Si  Si3  1  0.96497183  0.03502817  0.25000000  1.0
  Si  Si4  1  0.03467290  0.96532710  0.75000000  1.0
  Si  Si5  1  0.82801790  0.17198210  0.25000000  1.0
  Si  Si6  1  0.17185941  0.82814059  0.75000000  1.0
  Pd  Pd7  1  0.25171722  0.74828278  0.25000000  1.0

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