Pr3Th2AgSn3

High-Entropy Materials HEA

MP-ID: mp-3295902 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Pr3Th2AgSn3

MP-ID

mp-3295902

Elements

Sites

Density

8.3674

g/cm³

Volume

536.14

Å³

Cell a

9.6598

Cell b

9.6598

Cell c

6.6346

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

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
10.58	8.3656	2.1	(1,0,-1,0)
10.58	8.3656	1.1	(0,1,-1,0)
18.37	4.8299	3.4	(2,-1,-1,0)
18.37	4.8299	6.9	(1,1,-2,0)
21.24	4.1828	2.0	(2,0,-2,0)
26.88	3.3173	1.8	(0,0,0,2)
28.22	3.1619	5.9	(3,-1,-2,0)
28.22	3.1619	1.2	(1,2,-3,0)
28.95	3.0837	3.8	(1,0,-1,2)
31.34	2.8543	5.4	(3,-2,-1,1)
31.34	2.8543	27.0	(3,-1,-2,1)
32.10	2.7885	53.3	(3,0,-3,0)
32.10	2.7885	26.6	(0,3,-3,0)
32.75	2.7345	100.0	(2,-1,-1,2)
34.51	2.5991	1.3	(2,0,-2,2)
37.23	2.4149	3.6	(4,-2,-2,0)
41.22	2.1901	8.3	(4,-1,-3,1)
46.51	1.9524	31.6	(4,-2,-2,2)
47.84	1.9013	1.7	(4,-1,-3,2)
49.44	1.8436	6.3	(5,-2,-3,1)
49.44	1.8436	1.3	(2,3,-5,1)
49.96	1.8255	5.7	(5,-1,-4,0)
49.96	1.8255	1.1	(1,4,-5,0)
50.35	1.8123	8.7	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

-0.65750

eV/atom

Energy/atom

-37.40825

eV/atom

Energy above Hull

0.0008

eV/atom

Uncorrected Energy

-37.4083

eV/atom

Volume/atom

29.79

Å³

c/a Ratio

0.6868

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.8346

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003420

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

14.4455

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.113%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3801

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.889

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnpm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295902

Reference Citation

The crystal structure and related material properties of Pr3Th2AgSn3 were obtained from the Materials Project database (MP-ID: mp-3295902, 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_Pr3Th2AgSn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.65974667
_cell_length_b   9.65974597
_cell_length_c   6.63462626
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000586
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr3Th2AgSn3
_chemical_formula_sum   'Pr6 Th4 Ag2 Sn6'
_cell_volume   536.14037342
_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  0.27606126  1.00000000  0.75000000  1.0
  Pr  Pr1  1  0.72393874  0.00000000  0.25000000  1.0
  Pr  Pr2  1  1.00000000  0.27606126  0.75000000  1.0
  Pr  Pr3  1  0.00000000  0.72393874  0.25000000  1.0
  Pr  Pr4  1  0.72393874  0.72393874  0.75000000  1.0
  Pr  Pr5  1  0.27606126  0.27606126  0.25000000  1.0
  Th  Th6  1  0.33333300  0.66666700  0.50000000  1.0
  Th  Th7  1  0.66666700  0.33333300  0.50000000  1.0
  Th  Th8  1  0.66666700  0.33333300  0.00000000  1.0
  Th  Th9  1  0.33333300  0.66666700  0.00000000  1.0
  Ag  Ag10  1  0.00000000  0.00000000  0.50000000  1.0
  Ag  Ag11  1  0.00000000  0.00000000  0.00000000  1.0
  Sn  Sn12  1  0.62279248  0.00000000  0.75000000  1.0
  Sn  Sn13  1  0.37720752  1.00000000  0.25000000  1.0
  Sn  Sn14  1  0.00000000  0.62279248  0.75000000  1.0
  Sn  Sn15  1  1.00000000  0.37720752  0.25000000  1.0
  Sn  Sn16  1  0.37720752  0.37720752  0.75000000  1.0
  Sn  Sn17  1  0.62279248  0.62279248  0.25000000  1.0

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