PrFeSi

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1018895 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

PrFeSi

MP-ID

mp-1018895

Elements

Sites

Density

6.4025

g/cm³

Volume

116.63

Å³

Cell a

4.0575

Cell b

4.0575

Cell c

7.0839

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

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
12.50	7.0839	8.7	(0,0,1)
25.14	3.5419	6.5	(0,0,2)
25.30	3.5209	100.0	(1,0,1)
31.17	2.8691	31.4	(1,1,0)
33.59	2.6683	63.3	(1,0,2)
33.70	2.6593	37.2	(1,1,1)
38.11	2.3613	18.7	(0,0,3)
40.46	2.2294	74.5	(1,1,2)
44.39	2.0409	8.9	(1,0,3)
44.67	2.0288	48.9	(2,0,0)
50.03	1.8232	2.6	(1,1,3)
51.94	1.7604	3.9	(2,0,2)
52.02	1.7578	28.7	(2,1,1)
56.71	1.6231	23.8	(1,0,4)
57.03	1.6150	27.3	(2,1,2)
60.13	1.5388	19.0	(2,0,3)
61.54	1.5070	3.1	(1,1,4)
64.80	1.4388	5.7	(2,1,3)
65.01	1.4346	15.5	(2,2,0)
70.87	1.3296	1.7	(2,2,2)
70.94	1.3285	5.6	(3,0,1)
73.86	1.2831	5.6	(3,1,0)
74.73	1.2703	14.1	(1,1,5)
74.93	1.2674	20.8	(2,1,4)

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Energy Properties

Formation Energy/atom

-0.52843

eV/atom

Energy/atom

-6.75870

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.9371

eV/atom

Volume/atom

19.44

Å³

c/a Ratio

1.7459

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

77.229

GPa

G_VRH

44.381

GPa

Young's Modulus E

111.739

GPa

Poisson Ratio ν

0.259

Pugh Ratio K/G

1.740

Vickers Hardness Est.

6.620

GPa

Ductility

Ductile

Anisotropy

1.457

Lame λ

47.642

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.9211

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.139%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3477

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.556

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.390

Family

Pr-rich Multi-Component

Matrix Element

Pr · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.4570

Homogeneous Poisson ν

0.2590

Debye Temperature

449.8

Sound Velocity

2,926.0

m/s

Homogeneity

0.2590

Related Tasks

Related computation task IDs (5)

aaadmuqn aaadsrzi aaaemjno aaaeuqnn aaafxgzg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018895

Reference Citation

The crystal structure and related material properties of PrFeSi were obtained from the Materials Project database (MP-ID: mp-1018895, 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_PrFeSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05753941
_cell_length_b   4.05753941
_cell_length_c   7.08387682
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrFeSi
_chemical_formula_sum   'Pr2 Fe2 Si2'
_cell_volume   116.62629905
_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  0.75000000  0.75000000  0.30949687  1.0
  Pr  Pr1  1  0.25000000  0.25000000  0.69050313  1.0
  Fe  Fe2  1  0.75000000  0.25000000  0.00000000  1.0
  Fe  Fe3  1  0.25000000  0.75000000  0.00000000  1.0
  Si  Si4  1  0.75000000  0.75000000  0.84568380  1.0
  Si  Si5  1  0.25000000  0.25000000  0.15431620  1.0

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