Y2Th3SiPb3

High-Entropy Materials HEA

MP-ID: mp-3294089 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Y2Th3SiPb3

MP-ID

mp-3294089

Elements

Sites

Density

9.6309

g/cm³

Volume

525.40

Å³

Cell a

9.5257

Cell b

9.5257

Cell c

6.6859

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
10.72	8.2495	1.5	(1,0,-1,0)
18.63	4.7629	6.7	(1,-2,1,0)
18.63	4.7629	13.5	(2,-1,-1,0)
26.67	3.3430	43.8	(0,0,0,2)
28.63	3.1180	19.3	(3,-1,-2,0)
28.82	3.0982	5.2	(1,0,-1,2)
31.66	2.8258	50.0	(2,-3,1,1)
31.66	2.8258	100.0	(3,-1,-2,1)
32.56	2.7499	44.3	(3,0,-3,0)
32.73	2.7362	68.7	(2,-1,-1,2)
34.54	2.5971	2.7	(2,0,-2,2)
39.52	2.2802	6.1	(3,-1,-2,2)
40.20	2.2434	2.3	(2,-4,2,1)
40.20	2.2434	4.5	(4,-2,-2,1)
41.72	2.1648	25.1	(4,-1,-3,1)
42.57	2.1237	3.3	(3,-3,0,2)
42.57	2.1237	6.6	(3,0,-3,2)
43.90	2.0624	4.3	(4,-4,0,0)
43.90	2.0624	2.2	(4,0,-4,0)
46.84	1.9396	12.9	(4,-2,-2,2)
50.09	1.8210	6.2	(3,-5,2,1)
50.09	1.8210	12.3	(5,-2,-3,1)
50.33	1.8131	42.3	(3,-1,-2,3)
50.71	1.8002	2.3	(5,-4,-1,0)

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Energy Properties

Formation Energy/atom

-0.67624

eV/atom

Energy/atom

-49.41871

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-49.4187

eV/atom

Volume/atom

29.19

Å³

c/a Ratio

0.7019

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.5442

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006750

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Th · 0.333

Element Family

Actinide

Solute Fraction

0.667

Interstitial Fraction

0.111

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

1.3842

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.291%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4911

smaller = more stable mixing

VEC

3.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.750

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkxt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294089

Reference Citation

The crystal structure and related material properties of Y2Th3SiPb3 were obtained from the Materials Project database (MP-ID: mp-3294089, 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_Y2Th3SiPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.52574297
_cell_length_b   9.52574406
_cell_length_c   6.68589341
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000652
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2Th3SiPb3
_chemical_formula_sum   'Y4 Th6 Si2 Pb6'
_cell_volume   525.39727866
_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
  Y  Y0  1  0.66666700  0.33333300  0.50000000  1.0
  Y  Y1  1  0.33333300  0.66666700  0.50000000  1.0
  Y  Y2  1  0.33333300  0.66666700  0.00000000  1.0
  Y  Y3  1  0.66666700  0.33333300  0.00000000  1.0
  Th  Th4  1  0.74979823  0.74979823  0.25000000  1.0
  Th  Th5  1  0.25020177  0.00000000  0.25000000  1.0
  Th  Th6  1  0.00000000  0.25020177  0.25000000  1.0
  Th  Th7  1  0.25020177  0.25020177  0.75000000  1.0
  Th  Th8  1  0.74979823  0.00000000  0.75000000  1.0
  Th  Th9  1  0.00000000  0.74979823  0.75000000  1.0
  Si  Si10  1  0.00000000  0.00000000  0.50000000  1.0
  Si  Si11  1  0.00000000  0.00000000  0.00000000  1.0
  Pb  Pb12  1  0.39580481  0.39580481  0.25000000  1.0
  Pb  Pb13  1  0.60419519  0.00000000  0.25000000  1.0
  Pb  Pb14  1  0.00000000  0.60419519  0.25000000  1.0
  Pb  Pb15  1  0.60419519  0.60419519  0.75000000  1.0
  Pb  Pb16  1  0.39580481  0.00000000  0.75000000  1.0
  Pb  Pb17  1  0.00000000  0.39580481  0.75000000  1.0

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