Sm8SiPdPt23

High-Entropy Materials HEA

MP-ID: mp-3294569 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

Sm8SiPdPt23

MP-ID

mp-3294569

Elements

Sites

Density

16.4167

g/cm³

Volume

589.13

Å³

Cell a

8.3773

Cell b

8.3736

Cell c

8.3983

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmm2

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 11)

2θ	d (Å)	I	hkl
37.15	2.4200	100.0	(2,2,2)
43.08	2.0996	16.8	(0,0,4)
43.20	2.0943	16.6	(4,0,0)
43.22	2.0934	16.6	(0,4,0)
62.65	1.4828	10.6	(4,0,4)
62.67	1.4824	10.6	(0,4,4)
62.76	1.4806	10.5	(4,4,0)
75.06	1.2655	11.9	(2,2,6)
75.22	1.2632	11.8	(6,2,2)
75.25	1.2628	11.8	(2,6,2)
79.16	1.2100	10.4	(4,4,4)

Get direct link

Energy Properties

Formation Energy/atom

-1.05675

eV/atom

Energy/atom

-45.11176

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-45.1118

eV/atom

Volume/atom

17.85

Å³

c/a Ratio

1.0025

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0082

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.697

Element Family

5d-TM

Solute Fraction

0.303

Interstitial Fraction

0.030

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8071

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.7099

J/mol·K

Ω Parameter

3.9351

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.700%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4724

smaller = more stable mixing

VEC

8.848

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.163

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5822

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflqf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294569

Reference Citation

The crystal structure and related material properties of Sm8SiPdPt23 were obtained from the Materials Project database (MP-ID: mp-3294569, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Sm8SiPdPt23
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.37733593
_cell_length_b   8.37358321
_cell_length_c   8.39831922
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm8SiPdPt23
_chemical_formula_sum   'Sm8 Si1 Pd1 Pt23'
_cell_volume   589.12797967
_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
  Sm  Sm0  1  0.25259644  0.25254099  0.25254019  1.0
  Sm  Sm1  1  0.74746449  0.74717731  0.74736677  1.0
  Sm  Sm2  1  0.74740356  0.74745901  0.25254019  1.0
  Sm  Sm3  1  0.74746449  0.25282269  0.74736677  1.0
  Sm  Sm4  1  0.25253551  0.25282269  0.74736677  1.0
  Sm  Sm5  1  0.25259644  0.74745901  0.25254019  1.0
  Sm  Sm6  1  0.25253551  0.74717731  0.74736677  1.0
  Sm  Sm7  1  0.74740356  0.25254099  0.25254019  1.0
  Si  Si8  1  0.00000000  0.00000000  0.00070133  1.0
  Pd  Pd9  1  0.00000000  0.50000000  0.74130643  1.0
  Pt  Pt10  1  0.25835536  0.50000000  0.00004474  1.0
  Pt  Pt11  1  0.74164464  0.50000000  0.00004474  1.0
  Pt  Pt12  1  0.00000000  0.25874342  0.49985586  1.0
  Pt  Pt13  1  0.50000000  0.25883833  0.99982509  1.0
  Pt  Pt14  1  0.00000000  0.74125658  0.49985586  1.0
  Pt  Pt15  1  0.50000000  0.74116167  0.99982509  1.0
  Pt  Pt16  1  0.50000000  0.00000000  0.25861735  1.0
  Pt  Pt17  1  0.25838844  0.00000000  0.50014017  1.0
  Pt  Pt18  1  0.50000000  0.00000000  0.74151775  1.0
  Pt  Pt19  1  0.74161156  0.00000000  0.50014017  1.0
  Pt  Pt20  1  0.00000000  0.50000000  0.25869534  1.0
  Pt  Pt21  1  0.25221614  0.50000000  0.49980995  1.0
  Pt  Pt22  1  0.74778386  0.50000000  0.49980995  1.0
  Pt  Pt23  1  0.50000000  0.25272073  0.50015750  1.0
  Pt  Pt24  1  0.50000000  0.74727927  0.50015750  1.0
  Pt  Pt25  1  0.50000000  0.50000000  0.25226546  1.0
  Pt  Pt26  1  0.50000000  0.50000000  0.74746732  1.0
  Pt  Pt27  1  0.28321148  0.00000000  0.99984761  1.0
  Pt  Pt28  1  0.71678852  0.00000000  0.99984761  1.0
  Pt  Pt29  1  0.00000000  0.28358854  0.99991474  1.0
  Pt  Pt30  1  0.00000000  0.71641146  0.99991474  1.0
  Pt  Pt31  1  0.00000000  0.00000000  0.28331629  1.0
  Pt  Pt32  1  0.00000000  0.00000000  0.71729554  1.0

Get direct link