PrScSi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1024960 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

PrScSi

MP-ID

mp-1024960

Elements

Sites

Density

4.7722

g/cm³

Volume

148.89

Å³

Cell a

8.5722

Cell b

8.5722

Cell c

8.5722

α Angle

150.87

β Angle

150.87

γ Angle

41.66

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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
11.04	8.0119	15.5	(1,1,-1)
21.34	4.1629	19.9	(1,0,0)
22.19	4.0059	1.4	(2,2,-2)
26.57	3.3546	100.0	(2,1,-1)
29.30	3.0483	42.3	(0,0,1)
31.40	2.8490	74.4	(1,1,0)
33.56	2.6706	27.8	(3,3,-3)
34.88	2.5719	55.1	(3,2,-2)
37.06	2.4258	35.9	(2,2,-1)
41.91	2.1555	46.4	(1,-1,1)
43.48	2.0815	2.9	(2,0,0)
45.14	2.0088	11.6	(3,3,-2)
45.27	2.0030	1.0	(4,4,-4)
47.50	1.9141	5.2	(1,0,1)
50.32	1.8134	35.4	(2,1,0)
54.72	1.6773	26.7	(4,2,-2)
54.84	1.6739	16.9	(4,4,-3)
55.63	1.6520	28.5	(3,2,-1)
55.87	1.6456	18.4	(5,4,-4)
60.77	1.5241	15.1	(0,0,2)
61.98	1.4973	1.1	(1,1,1)
63.39	1.4673	1.6	(5,3,-3)
65.18	1.4312	1.0	(2,-1,1)
67.50	1.3876	7.3	(3,0,0)

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Energy Properties

Formation Energy/atom

-0.58045

eV/atom

Energy/atom

-6.09820

eV/atom

Energy above Hull

0.0138

eV/atom

Uncorrected Energy

-6.1219

eV/atom

Volume/atom

24.82

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.8440

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012380

μB/Å³

Elastic Properties

Elastic data not available

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

0.7831

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.259%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3227

smaller = more stable mixing

VEC

3.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.309

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.420

Family

Pr-rich Multi-Component

Matrix Element

Pr · 0.333

Related Tasks

Related computation task IDs (5)

aaadmrdb aaadspak aaaecrls aaaeuqaw aaafwwis

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1024960

Reference Citation

The crystal structure and related material properties of PrScSi were obtained from the Materials Project database (MP-ID: mp-1024960, 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_PrScSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.57217023
_cell_length_b   8.57217023
_cell_length_c   8.57217023
_cell_angle_alpha   150.87346249
_cell_angle_beta   150.87346249
_cell_angle_gamma   41.66074723
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrScSi
_chemical_formula_sum   'Pr2 Sc2 Si2'
_cell_volume   148.89325688
_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  0.32361600  0.32361600  0.00000000  1.0
  Pr  Pr1  1  0.67638400  0.67638400  0.00000000  1.0
  Sc  Sc2  1  0.50000000  0.00000000  0.50000000  1.0
  Sc  Sc3  1  0.00000000  0.50000000  0.50000000  1.0
  Si  Si4  1  0.12021700  0.12021700  0.00000000  1.0
  Si  Si5  1  0.87978300  0.87978300  0.00000000  1.0

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