SmPd2Au3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3249243 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

SmPd2Au3

MP-ID

mp-3249243

Elements

Sites

Density

14.0820

g/cm³

Volume

112.51

Å³

Cell a

5.4115

Cell b

5.4115

Cell c

5.4115

α Angle

120.10

β Angle

119.36

γ Angle

90.47

Space Group

Imm2

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
20.00	4.4405	18.4	(1,0,0)
23.34	3.8107	10.8	(1,1,-1)
32.78	2.7318	35.1	(1,-1,1)
33.11	2.7056	44.7	(2,0,-1)
33.11	2.7056	14.9	(0,2,-1)
33.16	2.7018	3.5	(1,-1,-1)
38.78	2.3221	50.8	(1,0,1)
38.78	2.3221	16.9	(1,-2,1)
39.02	2.3082	100.0	(1,0,-2)
39.02	2.3082	33.3	(1,-2,0)
39.10	2.3036	31.3	(2,1,-1)
39.10	2.3036	31.3	(1,2,-2)
39.18	2.2991	35.6	(2,1,-2)
40.64	2.2203	27.9	(2,0,0)
40.64	2.2203	27.9	(0,2,-2)
40.95	2.2041	25.1	(2,0,-2)
40.95	2.2041	25.1	(0,2,0)
47.32	1.9210	3.2	(0,0,2)
47.32	1.9210	3.2	(2,-2,0)
47.73	1.9054	3.1	(2,2,-2)
51.60	1.7713	1.6	(2,-1,1)
52.18	1.7530	2.9	(3,0,-2)
53.41	1.7154	3.1	(1,1,1)
53.41	1.7154	1.0	(1,-3,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.66171

eV/atom

Energy/atom

-38.56316

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.5632

eV/atom

Volume/atom

18.75

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Au · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.7578

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.192%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4844

smaller = more stable mixing

VEC

9.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.667

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.656

Family

Au-rich Multi-Component

Matrix Element

Au · 0.500

Related Tasks

Related computation task IDs (1)

aaahcwox

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249243

Reference Citation

The crystal structure and related material properties of SmPd2Au3 were obtained from the Materials Project database (MP-ID: mp-3249243, 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_SmPd2Au3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41150087
_cell_length_b   5.41149999
_cell_length_c   5.41150068
_cell_angle_alpha   120.09561942
_cell_angle_beta   119.36157656
_cell_angle_gamma   90.47188973
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmPd2Au3
_chemical_formula_sum   'Sm1 Pd2 Au3'
_cell_volume   112.50661646
_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  0.00365868  0.00365868  0.00000000  1.0
  Pd  Pd1  1  0.62464846  0.37532151  0.24932595  1.0
  Pd  Pd2  1  0.12599657  0.37532151  0.75067405  1.0
  Au  Au3  1  0.62411361  0.37465893  0.75054532  1.0
  Au  Au4  1  0.62411361  0.87356929  0.24945468  1.0
  Au  Au5  1  0.24746907  0.74746907  0.50000000  1.0

Get direct link