Pr10SiAgPb6

High-Entropy Materials HEA

MP-ID: mp-3294247 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Pr10SiAgPb6

MP-ID

mp-3294247

Elements

Sites

Density

8.1826

g/cm³

Volume

565.83

Å³

Cell a

9.6378

Cell b

9.6378

Cell c

7.0340

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

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
10.60	8.3466	1.9	(1,0,-1,0)
18.41	4.8189	1.3	(2,-1,-1,0)
22.36	3.9755	11.7	(2,-1,-1,1)
24.81	3.5891	1.1	(2,0,-2,1)
25.32	3.5170	21.2	(0,0,0,2)
27.52	3.2410	1.9	(1,0,-1,2)
28.29	3.1547	3.6	(2,1,-3,0)
28.29	3.1547	7.2	(3,-1,-2,0)
31.07	2.8785	93.0	(3,-1,-2,1)
31.49	2.8409	100.0	(2,-1,-1,2)
32.17	2.7822	66.5	(3,0,-3,0)
33.32	2.6894	6.4	(2,0,-2,2)
38.33	2.3484	1.2	(3,-1,-2,2)
38.90	2.3149	2.7	(4,-1,-3,0)
39.54	2.2794	5.3	(4,-2,-2,1)
39.54	2.2794	2.7	(2,-4,2,1)
41.05	2.1989	25.9	(4,-1,-3,1)
41.38	2.1820	1.2	(3,0,-3,2)
41.38	2.1820	2.5	(3,-3,0,2)
42.90	2.1084	2.6	(2,-1,-1,3)
45.64	1.9877	21.8	(4,-2,-2,2)
48.37	1.8818	17.2	(3,-1,-2,3)
48.37	1.8818	8.6	(2,-3,1,3)
49.32	1.8476	1.8	(3,2,-5,1)

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Energy Properties

Formation Energy/atom

-0.71388

eV/atom

Energy/atom

-37.48499

eV/atom

Energy above Hull

0.0002

eV/atom

Uncorrected Energy

-37.4850

eV/atom

Volume/atom

31.44

Å³

c/a Ratio

0.7298

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.2825

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002270

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

0.056

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

209.6891

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.788%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5578

smaller = more stable mixing

VEC

3.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.042

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfldv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294247

Reference Citation

The crystal structure and related material properties of Pr10SiAgPb6 were obtained from the Materials Project database (MP-ID: mp-3294247, 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_Pr10SiAgPb6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.63776403
_cell_length_b   9.63776346
_cell_length_c   7.03403706
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999514
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr10SiAgPb6
_chemical_formula_sum   'Pr10 Si1 Ag1 Pb6'
_cell_volume   565.83245896
_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  0.74501775  0.74501775  0.76818828  1.0
  Pr  Pr1  1  0.25498225  1.00000000  0.76818828  1.0
  Pr  Pr2  1  1.00000000  0.25498225  0.76818828  1.0
  Pr  Pr3  1  0.25498225  0.25498225  0.23181172  1.0
  Pr  Pr4  1  0.74501775  0.00000000  0.23181172  1.0
  Pr  Pr5  1  0.00000000  0.74501775  0.23181172  1.0
  Pr  Pr6  1  0.66666700  0.33333300  0.00000000  1.0
  Pr  Pr7  1  0.33333300  0.66666700  0.00000000  1.0
  Pr  Pr8  1  0.33333300  0.66666700  0.50000000  1.0
  Pr  Pr9  1  0.66666700  0.33333300  0.50000000  1.0
  Si  Si10  1  0.00000000  0.00000000  0.00000000  1.0
  Ag  Ag11  1  0.00000000  0.00000000  0.50000000  1.0
  Pb  Pb12  1  0.38960691  0.38960691  0.74845981  1.0
  Pb  Pb13  1  0.61039309  0.00000000  0.74845981  1.0
  Pb  Pb14  1  0.00000000  0.61039309  0.74845981  1.0
  Pb  Pb15  1  0.61039309  0.61039309  0.25154019  1.0
  Pb  Pb16  1  0.38960691  1.00000000  0.25154019  1.0
  Pb  Pb17  1  1.00000000  0.38960691  0.25154019  1.0

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