Yb3Th5(Pt2Pb)4

High-Entropy Materials HEA

MP-ID: mp-3296964 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Yb3Th5(Pt2Pb)4

MP-ID

mp-3296964

Elements

Sites

Density

14.3251

g/cm³

Volume

471.65

Å³

Cell a

7.9897

Cell b

7.9897

Cell c

7.3891

α Angle

90.00

β Angle

90.00

γ Angle

90.74

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

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
15.58	5.6859	4.0	(1,-1,0)
15.79	5.6130	2.4	(1,1,0)
16.34	5.4246	1.6	(1,0,1)
24.09	3.6945	5.9	(0,0,2)
28.82	3.0980	4.3	(1,-1,2)
28.93	3.0860	3.0	(1,1,2)
31.47	2.8430	11.1	(2,-2,0)
31.89	2.8065	10.0	(2,2,0)
33.03	2.7123	59.1	(2,0,2)
34.84	2.5752	100.0	(2,-1,2)
35.03	2.5615	100.0	(2,1,2)
35.39	2.5362	53.6	(3,-1,0)
35.68	2.5166	51.2	(3,1,0)
35.84	2.5053	1.2	(3,0,1)
37.49	2.3988	1.3	(3,-1,1)
37.76	2.3823	1.5	(3,1,1)
38.24	2.3537	1.4	(1,0,3)
39.89	2.2601	1.4	(1,-1,3)
39.97	2.2554	1.1	(1,1,3)
40.47	2.2291	7.1	(3,-2,0)
40.97	2.2027	8.0	(3,2,0)
43.27	2.0909	7.0	(3,-1,2)
43.51	2.0799	7.7	(3,1,2)
45.41	1.9973	8.9	(4,0,0)

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Energy Properties

Formation Energy/atom

-1.16979

eV/atom

Energy/atom

-56.87012

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-56.8701

eV/atom

Volume/atom

23.58

Å³

c/a Ratio

0.9248

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0018

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.400

Element Family

5d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3195

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.9707

J/mol·K

Ω Parameter

13.0177

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.588%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5289

smaller = more stable mixing

VEC

7.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.374

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9519

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfpei

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296964

Reference Citation

The crystal structure and related material properties of Yb3Th5(Pt2Pb)4 were obtained from the Materials Project database (MP-ID: mp-3296964, 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_Yb3Th5(Pt2Pb)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.98973261
_cell_length_b   7.98973261
_cell_length_c   7.38905731
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.73950229
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb3Th5(Pt2Pb)4
_chemical_formula_sum   'Yb3 Th5 Pt8 Pb4'
_cell_volume   471.64729748
_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
  Yb  Yb0  1  0.66510407  0.66510407  0.50000000  1.0
  Yb  Yb1  1  0.83773108  0.15994855  0.00000000  1.0
  Yb  Yb2  1  0.15994855  0.83773108  0.00000000  1.0
  Th  Th3  1  0.67947172  0.67947172  0.00000000  1.0
  Th  Th4  1  0.34107099  0.34107099  0.50000000  1.0
  Th  Th5  1  0.82256653  0.17454939  0.50000000  1.0
  Th  Th6  1  0.32219408  0.32219408  0.00000000  1.0
  Th  Th7  1  0.17454939  0.82256653  0.50000000  1.0
  Pt  Pt8  1  0.87446413  0.87446413  0.73516132  1.0
  Pt  Pt9  1  0.13046346  0.13046346  0.73499897  1.0
  Pt  Pt10  1  0.62728424  0.36993406  0.76635214  1.0
  Pt  Pt11  1  0.62728424  0.36993406  0.23364786  1.0
  Pt  Pt12  1  0.36993406  0.62728424  0.23364786  1.0
  Pt  Pt13  1  0.13046346  0.13046346  0.26500103  1.0
  Pt  Pt14  1  0.87446413  0.87446413  0.26483868  1.0
  Pt  Pt15  1  0.36993406  0.62728424  0.76635214  1.0
  Pb  Pb16  1  0.50254106  0.99399534  0.75350971  1.0
  Pb  Pb17  1  0.50254106  0.99399534  0.24649029  1.0
  Pb  Pb18  1  0.99399534  0.50254106  0.75350971  1.0
  Pb  Pb19  1  0.99399534  0.50254106  0.24649029  1.0

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