PrCuSn

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1018893 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

PrCuSn

MP-ID

mp-1018893

Elements

Sites

Density

7.4145

g/cm³

Volume

144.75

Å³

Cell a

4.5408

Cell b

4.5407

Cell c

8.1066

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
21.93	4.0533	2.6	(0,0,0,2)
22.61	3.9324	4.6	(1,0,-1,0)
22.61	3.9323	2.3	(0,1,-1,0)
25.17	3.5381	6.2	(1,0,-1,1)
25.17	3.5380	3.1	(0,1,-1,1)
31.70	2.8224	100.0	(1,0,-1,2)
31.70	2.8224	50.0	(0,1,-1,2)
39.70	2.2704	26.7	(2,-1,-1,0)
39.70	2.2703	53.5	(1,1,-2,0)
40.50	2.2271	1.9	(1,0,-1,3)
44.72	2.0267	19.0	(0,0,0,4)
45.81	1.9808	1.6	(1,1,-2,2)
47.59	1.9108	1.3	(2,0,-2,1)
50.67	1.8015	1.0	(1,0,-1,4)
51.67	1.7691	25.3	(2,0,-2,2)
51.67	1.7690	12.6	(0,2,-2,2)
61.31	1.5119	14.8	(2,-1,-1,4)
61.31	1.5119	29.6	(1,1,-2,4)
67.07	1.3955	11.5	(3,-1,-2,2)
67.07	1.3954	11.5	(2,1,-3,2)
67.07	1.3954	11.5	(1,2,-3,2)
72.05	1.3108	9.2	(3,0,-3,0)
72.05	1.3108	4.6	(0,3,-3,0)
74.22	1.2778	8.6	(1,0,-1,6)

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Energy Properties

Formation Energy/atom

-0.56468

eV/atom

Energy/atom

-4.86610

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.3018

eV/atom

Volume/atom

24.12

Å³

c/a Ratio

1.7853

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Pr · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

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

2.6298

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.138%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3779

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.556

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Pr-rich Multi-Component

Matrix Element

Pr · 0.333

Related Tasks

Related computation task IDs (5)

aaadmmxv aaadspto aaaemluc aaaeulfu aaafdeca

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018893

Reference Citation

The crystal structure and related material properties of PrCuSn were obtained from the Materials Project database (MP-ID: mp-1018893, 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_PrCuSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54076274
_cell_length_b   4.54067178
_cell_length_c   8.10663219
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00066269
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrCuSn
_chemical_formula_sum   'Pr2 Cu2 Sn2'
_cell_volume   144.74951611
_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  0.00000000  0.00000000  0.50000000  1.0
  Pr  Pr1  1  0.00000000  0.00000000  -0.00000000  1.0
  Cu  Cu2  1  0.33332499  0.66664898  0.25000000  1.0
  Cu  Cu3  1  0.66667501  0.33335102  0.75000000  1.0
  Sn  Sn4  1  0.33333969  0.66668039  0.75000000  1.0
  Sn  Sn5  1  0.66666031  0.33331961  0.25000000  1.0

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