Pr10AgPb6I

High-Entropy Materials HEA

MP-ID: mp-3294614 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Pr10AgPb6I

MP-ID

mp-3294614

Elements

Sites

Density

8.4215

g/cm³

Volume

569.27

Å³

Cell a

9.6947

Cell b

9.6946

Cell c

6.9940

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

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
21.16	4.1979	1.8	(2,-2,0,0)
21.16	4.1979	1.8	(2,0,-2,0)
21.16	4.1979	1.8	(0,2,-2,0)
22.31	3.9840	3.7	(1,-2,1,1)
22.31	3.9840	5.6	(2,-1,-1,1)
22.31	3.9840	9.3	(2,-1,-1,-1)
22.31	3.9840	5.6	(1,-2,1,-1)
22.31	3.9840	3.7	(1,1,-2,1)
25.47	3.4970	57.7	(0,0,0,2)
28.12	3.1733	1.9	(3,-2,-1,0)
28.12	3.1733	1.9	(3,-1,-2,0)
28.12	3.1733	1.9	(2,-3,1,0)
28.12	3.1733	1.9	(1,-3,2,0)
28.12	3.1733	1.9	(2,1,-3,0)
28.12	3.1733	1.9	(1,2,-3,0)
30.94	2.8898	37.8	(3,-2,-1,1)
30.94	2.8898	19.8	(1,-3,2,1)
30.94	2.8898	37.8	(3,-1,-2,1)
30.94	2.8898	19.8	(3,-2,-1,-1)
30.94	2.8898	18.1	(2,1,-3,-1)
30.95	2.8898	18.1	(1,2,-3,-1)
30.95	2.8898	18.1	(2,-3,1,-1)
30.95	2.8898	19.8	(2,1,-3,1)
30.95	2.8898	18.1	(1,-3,2,-1)

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Energy Properties

Formation Energy/atom

-0.78414

eV/atom

Energy/atom

-38.43219

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.4322

eV/atom

Volume/atom

31.63

Å³

c/a Ratio

0.7214

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0057

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 0.556

Element Family

Lanthanide

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0139

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4296

J/mol·K

Ω Parameter

54.7043

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.445%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6044

smaller = more stable mixing

VEC

3.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.148

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflry

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294614

Reference Citation

The crystal structure and related material properties of Pr10AgPb6I were obtained from the Materials Project database (MP-ID: mp-3294614, 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_Pr10AgPb6I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.69465151
_cell_length_b   9.69461795
_cell_length_c   6.99396795
_cell_angle_alpha   90.00057031
_cell_angle_beta   89.99989026
_cell_angle_gamma   120.00034429
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr10AgPb6I
_chemical_formula_sum   'Pr10 Ag1 Pb6 I1'
_cell_volume   569.26654736
_cell_formula_units_Z   1
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  0.72770710  0.72770626  0.74307524  1.0
  Pr  Pr1  1  0.27229240  0.99999943  0.74307418  1.0
  Pr  Pr2  1  0.00000001  0.27229136  0.74307308  1.0
  Pr  Pr3  1  0.27229290  0.27229374  0.25692476  1.0
  Pr  Pr4  1  0.72770760  0.00000057  0.25692582  1.0
  Pr  Pr5  1  0.99999999  0.72770864  0.25692692  1.0
  Pr  Pr6  1  0.66667059  0.33333398  0.00000090  1.0
  Pr  Pr7  1  0.33332941  0.66666602  0.99999910  1.0
  Pr  Pr8  1  0.33332740  0.66666597  0.50000122  1.0
  Pr  Pr9  1  0.66667260  0.33333403  0.49999878  1.0
  Ag  Ag10  1  0.00000000  0.00000000  0.50000000  1.0
  Pb  Pb11  1  0.38298853  0.38299254  0.74901897  1.0
  Pb  Pb12  1  0.61701145  0.00000406  0.74901925  1.0
  Pb  Pb13  1  0.99999956  0.61700675  0.74901158  1.0
  Pb  Pb14  1  0.61701147  0.61700746  0.25098103  1.0
  Pb  Pb15  1  0.38298855  0.99999594  0.25098075  1.0
  Pb  Pb16  1  0.00000044  0.38299325  0.25098842  1.0
  I  I17  1  0.00000000  0.00000000  0.00000000  1.0

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