PrZn3Si

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3246299 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

PrZn3Si

MP-ID

mp-3246299

Elements

Sites

Density

6.6638

g/cm³

Volume

182.02

Å³

Cell a

6.0438

Cell b

6.0438

Cell c

5.8374

α Angle

90.00

β Angle

90.00

γ Angle

121.39

Space Group

Cmcm

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
17.19	5.1593	4.0	(1,0,-1,0)
22.73	3.9118	5.2	(1,-1,0,1)
23.01	3.8658	27.9	(1,0,-1,1)
29.57	3.0210	2.7	(2,-1,-1,0)
30.21	2.9582	8.0	(1,1,-2,0)
30.63	2.9187	7.7	(0,0,0,2)
33.40	2.6830	100.0	(2,-1,-1,1)
34.02	2.6352	20.8	(2,-2,0,0)
34.78	2.5796	48.7	(0,2,-2,0)
34.78	2.5796	48.7	(2,0,-2,0)
35.15	2.5533	94.9	(1,-1,0,2)
35.33	2.5404	2.7	(1,0,-1,2)
38.14	2.3595	1.5	(0,2,-2,1)
38.14	2.3595	1.5	(2,0,-2,1)
43.09	2.0991	1.2	(2,-1,-1,2)
43.56	2.0777	87.4	(1,1,-2,2)
46.13	1.9677	2.3	(1,-3,2,0)
46.13	1.9677	2.3	(3,-1,-2,0)
46.43	1.9559	4.6	(2,-2,0,2)
48.42	1.8800	45.1	(3,-2,-1,1)
49.55	1.8397	3.9	(2,1,-3,1)
50.10	1.8206	3.7	(1,0,-1,3)
55.72	1.6497	11.4	(0,3,-3,1)
55.72	1.6497	11.4	(3,0,-3,1)

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Energy Properties

Formation Energy/atom

-0.48431

eV/atom

Energy/atom

-13.46621

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.4662

eV/atom

Volume/atom

18.20

Å³

c/a Ratio

0.9659

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

Zn · 0.600

Element Family

3d-TM

Solute Fraction

0.400

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

1.1660

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.378%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2523

smaller = more stable mixing

VEC

8.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.739

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.699

Family

Zn-based Alloy

Matrix Element

Zn · 0.600

Related Tasks

Related computation task IDs (1)

aaahcsfr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246299

Reference Citation

The crystal structure and related material properties of PrZn3Si were obtained from the Materials Project database (MP-ID: mp-3246299, 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_PrZn3Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04377341
_cell_length_b   6.04377385
_cell_length_c   5.83736362
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   121.38882522
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrZn3Si
_chemical_formula_sum   'Pr2 Zn6 Si2'
_cell_volume   182.01793819
_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  0.25122242  0.74877758  0.75000000  1.0
  Pr  Pr1  1  0.74877758  0.25122242  0.25000000  1.0
  Zn  Zn2  1  0.63152774  0.36847226  0.75000000  1.0
  Zn  Zn3  1  0.36847226  0.63152774  0.25000000  1.0
  Zn  Zn4  1  0.75510599  0.75510599  0.00000000  1.0
  Zn  Zn5  1  0.75510599  0.75510599  0.50000000  1.0
  Zn  Zn6  1  0.24489401  0.24489401  0.00000000  1.0
  Zn  Zn7  1  0.24489401  0.24489401  0.50000000  1.0
  Si  Si8  1  0.86158820  0.13841180  0.75000000  1.0
  Si  Si9  1  0.13841180  0.86158820  0.25000000  1.0

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