Pr3Y2Sn3Cl

High-Entropy Materials HEA

MP-ID: mp-3294680 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Pr3Y2Sn3Cl

MP-ID

mp-3294680

Elements

Sites

Density

6.4394

g/cm³

Volume

511.68

Å³

Cell a

9.3469

Cell b

9.3469

Cell c

6.7629

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

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
18.99	4.6735	6.6	(2,-1,-1,0)
23.13	3.8447	1.2	(2,-1,-1,1)
26.36	3.3814	31.5	(0,0,0,2)
28.61	3.1201	5.2	(1,0,-1,2)
29.19	3.0595	15.7	(3,-1,-2,0)
32.11	2.7875	97.5	(3,-2,-1,1)
32.11	2.7875	19.5	(3,-1,-2,1)
32.69	2.7395	100.0	(2,-1,-1,2)
33.20	2.6982	70.0	(3,0,-3,0)
34.57	2.5950	2.5	(2,0,-2,2)
39.73	2.2687	1.5	(2,1,-3,2)
40.86	2.2086	1.5	(4,-2,-2,1)
42.42	2.1307	13.1	(3,-4,1,1)
42.42	2.1307	13.1	(4,-1,-3,1)
42.88	2.1091	5.6	(3,-3,0,2)
42.88	2.1091	2.8	(3,0,-3,2)
44.79	2.0237	4.6	(4,0,-4,0)
47.28	1.9224	13.8	(2,2,-4,2)
47.28	1.9224	6.9	(4,-2,-2,2)
50.27	1.8149	33.6	(3,-1,-2,3)
51.00	1.7908	12.3	(3,2,-5,1)
51.00	1.7908	6.1	(5,-2,-3,1)
51.75	1.7664	1.1	(1,4,-5,0)
51.75	1.7664	2.2	(5,-1,-4,0)

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Energy Properties

Formation Energy/atom

-1.18155

eV/atom

Energy/atom

-24.42933

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.4293

eV/atom

Volume/atom

28.43

Å³

c/a Ratio

0.7235

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.8491

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007520

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

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

1.2907

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.388%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6454

smaller = more stable mixing

VEC

3.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.358

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflum

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294680

Reference Citation

The crystal structure and related material properties of Pr3Y2Sn3Cl were obtained from the Materials Project database (MP-ID: mp-3294680, 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_Pr3Y2Sn3Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.34689303
_cell_length_b   9.34689423
_cell_length_c   6.76285379
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999925
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr3Y2Sn3Cl
_chemical_formula_sum   'Pr6 Y4 Sn6 Cl2'
_cell_volume   511.67622000
_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  0.73660257  1.00000000  0.75000000  1.0
  Pr  Pr1  1  0.73660257  0.73660257  0.25000000  1.0
  Pr  Pr2  1  1.00000000  0.26339743  0.25000000  1.0
  Pr  Pr3  1  0.00000000  0.73660257  0.75000000  1.0
  Pr  Pr4  1  0.26339743  0.26339743  0.75000000  1.0
  Pr  Pr5  1  0.26339743  0.00000000  0.25000000  1.0
  Y  Y6  1  0.66666700  0.33333300  0.00000000  1.0
  Y  Y7  1  0.33333300  0.66666700  0.50000000  1.0
  Y  Y8  1  0.66666700  0.33333300  0.50000000  1.0
  Y  Y9  1  0.33333300  0.66666700  0.00000000  1.0
  Sn  Sn10  1  0.60730230  0.60730230  0.75000000  1.0
  Sn  Sn11  1  1.00000000  0.60730230  0.25000000  1.0
  Sn  Sn12  1  0.60730230  0.00000000  0.25000000  1.0
  Sn  Sn13  1  0.39269770  1.00000000  0.75000000  1.0
  Sn  Sn14  1  0.00000000  0.39269770  0.75000000  1.0
  Sn  Sn15  1  0.39269770  0.39269770  0.25000000  1.0
  Cl  Cl16  1  0.00000000  0.00000000  0.50000000  1.0
  Cl  Cl17  1  0.00000000  0.00000000  0.00000000  1.0

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