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SmInAu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-621351 · Space group: P-62m (#189)

Basic Information

Formula
SmInAu
MP-ID
mp-621351
Elements
3
Sites
9
Density
10.7855
g/cm³
Volume
213.46
ų
Cell a
7.7557
Å
Cell b
7.7557
Å
Cell c
4.0977
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
22.93 3.8778 17.9 (2,-1,-1,0)
25.46 3.4981 11.7 (1,0,-1,1)
26.54 3.3583 3.8 (2,0,-2,0)
31.77 2.8166 73.3 (2,-1,-1,1)
34.53 2.5974 100.0 (2,0,-2,1)
35.36 2.5386 21.1 (3,-1,-2,0)
35.36 2.5386 10.5 (2,1,-3,0)
40.28 2.2389 46.0 (3,0,-3,0)
41.86 2.1581 41.7 (3,-1,-2,1)
44.21 2.0489 26.5 (0,0,0,2)
46.86 1.9389 9.4 (4,-2,-2,0)
48.89 1.8629 2.7 (4,-3,-1,0)
48.89 1.8629 5.3 (4,-1,-3,0)
50.37 1.8116 4.8 (2,-1,-1,2)
52.19 1.7526 2.0 (4,-2,-2,1)
52.31 1.7491 1.2 (2,0,-2,2)
54.08 1.6958 10.2 (4,-1,-3,1)
54.66 1.6792 1.9 (4,0,-4,0)
57.83 1.5944 14.9 (3,-1,-2,2)
60.04 1.5409 1.8 (5,-2,-3,0)
61.33 1.5115 26.8 (3,0,-3,2)
63.47 1.4657 10.7 (5,-1,-4,0)
64.62 1.4423 22.2 (5,-2,-3,1)
64.62 1.4423 11.1 (3,2,-5,1)
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Energy Properties

Formation Energy/atom
-0.73652
eV/atom
Energy/atom
-4.32040
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-35.1675
eV/atom
Volume/atom
23.72
ų
c/a Ratio
0.5284

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sm · 0.333
Element Family
Lanthanide
Solute Fraction
0.667
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
1.7196
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.149%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5604
smaller = more stable mixing
VEC
6.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.509
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.430
Family
Sm-rich Multi-Component
Matrix Element
Sm · 0.333

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-621351
Reference Citation

The crystal structure and related material properties of SmInAu were obtained from the Materials Project database (MP-ID: mp-621351, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_SmInAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.75565171
_cell_length_b   7.75565171
_cell_length_c   4.09771731
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000295
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmInAu
_chemical_formula_sum   'Sm3 In3 Au3'
_cell_volume   213.45641336
_cell_formula_units_Z   3
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  -0.00000000  0.59159960  0.50000000  1.0
  Sm  Sm1  1  0.59159960  -0.00000000  0.50000000  1.0
  Sm  Sm2  1  0.40840040  0.40840040  0.50000000  1.0
  In  In3  1  0.00000000  0.25467699  -0.00000000  1.0
  In  In4  1  0.25467699  0.00000000  -0.00000000  1.0
  In  In5  1  0.74532301  0.74532301  0.00000000  1.0
  Au  Au6  1  0.00000000  0.00000000  0.50000000  1.0
  Au  Au7  1  0.66666700  0.33333300  0.00000000  1.0
  Au  Au8  1  0.33333300  0.66666700  0.00000000  1.0
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