SiSbPt5

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025366 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

SiSbPt5

MP-ID

mp-1025366

Elements

Sites

Density

16.0862

g/cm³

Volume

116.16

Å³

Cell a

3.9964

Cell b

3.9964

Cell c

7.2731

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 24)

2θ	d (Å)	I	hkl
22.24	3.9964	2.5	(1,0,0)
24.48	3.6366	7.5	(0,0,2)
31.66	2.8259	18.8	(1,1,0)
33.31	2.6897	1.8	(1,0,2)
34.04	2.6340	47.4	(1,1,1)
37.08	2.4244	28.4	(0,0,3)
40.42	2.2314	100.0	(1,1,2)
45.39	1.9982	48.1	(2,0,0)
49.54	1.8400	7.1	(1,1,3)
50.17	1.8183	4.8	(0,0,4)
52.24	1.7512	4.1	(2,0,2)
60.00	1.5420	28.5	(2,0,3)
64.01	1.4546	1.7	(0,0,5)
66.13	1.4129	15.8	(2,2,0)
69.95	1.3448	7.1	(2,0,4)
71.66	1.3170	1.6	(2,2,2)
73.18	1.2933	21.4	(1,1,5)
75.18	1.2638	3.3	(3,1,0)
76.51	1.2451	9.3	(3,1,1)
78.32	1.2207	13.3	(2,2,3)
78.99	1.2122	1.4	(0,0,6)
80.45	1.1937	27.7	(3,1,2)
81.92	1.1760	3.4	(2,0,5)
86.93	1.1207	3.0	(3,1,3)

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Energy Properties

Formation Energy/atom

-0.45435

eV/atom

Energy/atom

-42.15702

eV/atom

Energy above Hull

0.0216

eV/atom

Uncorrected Energy

-6.1148

eV/atom

Volume/atom

16.59

Å³

c/a Ratio

1.8199

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0472

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000410

μB/Å³

Elastic Properties

K_VRH

189.634

GPa

G_VRH

-2.093

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.506

Pugh Ratio K/G

-90.604

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-9.436

Lame λ

191.029

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

1.6860

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.079%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1435

smaller = more stable mixing

VEC

8.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.178

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7248

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.642

Family

Interstitial Alloy

Matrix Element

Pt · 0.714

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-9.4360

Homogeneous Poisson ν

0.5060

Homogeneity

0.5060

Related Tasks

Related computation task IDs (5)

aaadbkhz aaadolcw aaadvsps aaaeprtc aaafblpe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025366

Reference Citation

The crystal structure and related material properties of SiSbPt5 were obtained from the Materials Project database (MP-ID: mp-1025366, 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_SiSbPt5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99637700
_cell_length_b   3.99637700
_cell_length_c   7.27309300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiSbPt5
_chemical_formula_sum   'Si1 Sb1 Pt5'
_cell_volume   116.15878014
_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
  Sb  Sb1  1  0.50000000  0.50000000  0.00000000  1.0
  Pt  Pt2  1  0.00000000  0.50000000  0.30040500  1.0
  Pt  Pt3  1  0.00000000  0.50000000  0.69959500  1.0
  Pt  Pt4  1  0.50000000  0.00000000  0.30040500  1.0
  Pt  Pt5  1  0.50000000  0.00000000  0.69959500  1.0
  Pt  Pt6  1  0.00000000  0.00000000  0.00000000  1.0

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