SiPt5Pb

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025218 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

SiPt5Pb

MP-ID

mp-1025218

Elements

Sites

Density

17.4112

g/cm³

Volume

115.47

Å³

Cell a

4.0011

Cell b

4.0011

Cell c

7.2129

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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 23)

2θ	d (Å)	I	hkl
12.27	7.2129	5.1	(0,0,1)
24.69	3.6064	2.7	(0,0,2)
31.62	2.8292	10.7	(1,1,0)
34.04	2.6338	57.9	(1,1,1)
37.40	2.4043	30.2	(0,0,3)
40.53	2.2260	100.0	(1,1,2)
45.33	2.0005	49.0	(2,0,0)
49.77	1.8321	4.0	(1,1,3)
50.62	1.8032	4.6	(0,0,4)
52.29	1.7494	1.4	(2,0,2)
60.17	1.5378	31.0	(2,0,3)
60.93	1.5206	1.7	(1,1,4)
66.05	1.4146	16.2	(2,2,0)
70.28	1.3394	7.1	(2,0,4)
73.72	1.2852	21.5	(1,1,5)
75.08	1.2652	1.8	(3,1,0)
76.43	1.2462	11.7	(3,1,1)
78.44	1.2192	14.6	(2,2,3)
79.78	1.2022	1.9	(0,0,6)
80.44	1.1939	28.3	(3,1,2)
82.43	1.1701	1.9	(2,0,5)
87.03	1.1197	1.6	(3,1,3)
87.68	1.1130	4.1	(2,2,4)

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Energy Properties

Formation Energy/atom

-0.42285

eV/atom

Energy/atom

-46.49392

eV/atom

Energy above Hull

0.0002

eV/atom

Uncorrected Energy

-46.4939

eV/atom

Volume/atom

16.50

Å³

c/a Ratio

1.8027

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

179.035

GPa

G_VRH

56.588

GPa

Young's Modulus E

153.583

GPa

Poisson Ratio ν

0.357

Pugh Ratio K/G

3.164

Vickers Hardness Est.

2.510

GPa

Ductility

Brittle

Anisotropy

0.934

Lame λ

141.310

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.714

Element Family

5d-TM

Solute Fraction

0.286

Interstitial Fraction

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7963

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6205

J/mol·K

Ω Parameter

2.3124

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.220%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1370

smaller = more stable mixing

VEC

8.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.109

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7248

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.656

Family

Interstitial Alloy

Matrix Element

Pt · 0.714

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.9340

Homogeneous Poisson ν

0.3570

Debye Temperature

237.2

Sound Velocity

2,028.8

m/s

Homogeneity

0.3570

Related Tasks

Related computation task IDs (5)

aaadmpgk aaadsoli aaaelyqo aaaeutgy aaafwxjp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025218

Reference Citation

The crystal structure and related material properties of SiPt5Pb were obtained from the Materials Project database (MP-ID: mp-1025218, 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_SiPt5Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.00105549
_cell_length_b   4.00105549
_cell_length_c   7.21288500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiPt5Pb
_chemical_formula_sum   'Si1 Pt5 Pb1'
_cell_volume   115.46707306
_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
  Si  Si0  1  0.00000000  -0.00000000  0.50000000  1.0
  Pt  Pt1  1  -0.00000000  0.50000000  0.30293302  1.0
  Pt  Pt2  1  0.00000000  0.50000000  0.69706698  1.0
  Pt  Pt3  1  0.50000000  -0.00000000  0.30293302  1.0
  Pt  Pt4  1  0.50000000  0.00000000  0.69706698  1.0
  Pt  Pt5  1  0.00000000  -0.00000000  0.00000000  1.0
  Pb  Pb6  1  0.50000000  0.50000000  0.00000000  1.0

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