PrSnAu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1071595 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

PrSnAu

MP-ID

mp-1071595

Elements

Sites

Density

9.6524

g/cm³

Volume

157.10

Å³

Cell a

4.7471

Cell b

4.7471

Cell c

8.0498

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

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 22)

2θ	d (Å)	I	hkl
22.09	4.0249	13.1	(0,0,0,2)
24.31	3.6612	8.7	(1,0,-1,1)
31.10	2.8760	100.0	(1,0,-1,2)
37.91	2.3735	69.2	(2,-1,-1,0)
40.13	2.2470	2.4	(1,0,-1,3)
44.30	2.0445	13.6	(2,-1,-1,2)
45.05	2.0125	14.2	(0,0,0,4)
45.55	1.9916	1.7	(2,0,-2,1)
49.81	1.8306	27.2	(2,0,-2,2)
60.30	1.5350	36.3	(2,-1,-1,4)
60.70	1.5257	1.4	(3,-1,-2,1)
64.26	1.4496	25.5	(3,-1,-2,2)
68.47	1.3704	4.2	(3,-3,0,0)
68.47	1.3704	8.3	(3,0,-3,0)
72.92	1.2972	3.3	(3,0,-3,2)
74.38	1.2754	8.4	(1,0,-1,6)
81.02	1.1868	8.0	(4,-2,-2,0)
82.61	1.1680	2.5	(2,-1,-1,6)
85.26	1.1383	2.4	(4,-2,-2,2)
85.78	1.1327	14.2	(3,0,-3,4)
86.66	1.1235	5.9	(2,0,-2,6)
89.29	1.0970	11.1	(4,-1,-3,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.77959

eV/atom

Energy/atom

-4.80590

eV/atom

Energy above Hull

0.0454

eV/atom

Uncorrected Energy

-4.8059

eV/atom

Volume/atom

26.18

Å³

c/a Ratio

1.6958

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

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

1.5084

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.192%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5786

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.157

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.399

Family

Pr-rich Multi-Component

Matrix Element

Pr · 0.333

Related Tasks

Related computation task IDs (5)

aaacizhv aaadsvnt aaaeumiv aaafatuq aaafwwwi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1071595

Reference Citation

The crystal structure and related material properties of PrSnAu were obtained from the Materials Project database (MP-ID: mp-1071595, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_PrSnAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74705009
_cell_length_b   4.74705009
_cell_length_c   8.04979100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000129
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrSnAu
_chemical_formula_sum   'Pr2 Sn2 Au2'
_cell_volume   157.09517991
_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
  Sn  Sn2  1  0.33333300  0.66666700  0.25000000  1.0
  Sn  Sn3  1  0.66666700  0.33333300  0.75000000  1.0
  Au  Au4  1  0.33333300  0.66666700  0.75000000  1.0
  Au  Au5  1  0.66666700  0.33333300  0.25000000  1.0

Get direct link