SmGeAu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1019101 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

SmGeAu

MP-ID

mp-1019101

Elements

Sites

Density

10.6025

g/cm³

Volume

131.55

Å³

Cell a

4.4346

Cell b

4.4346

Cell c

7.7240

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
23.03	3.8620	9.5	(0,0,0,2)
25.91	3.4389	29.3	(1,0,-1,1)
25.91	3.4389	14.6	(0,1,-1,1)
32.89	2.7232	100.0	(1,0,-1,2)
32.89	2.7232	50.0	(0,1,-1,2)
40.69	2.2173	32.2	(2,-1,-1,0)
40.69	2.2173	32.2	(1,1,-2,0)
40.69	2.2173	32.2	(1,-2,1,0)
42.26	2.1386	15.1	(1,0,-1,3)
42.26	2.1386	7.6	(0,1,-1,3)
47.06	1.9310	16.2	(0,0,0,4)
47.27	1.9229	3.0	(2,-1,-1,2)
47.27	1.9229	3.0	(1,1,-2,2)
47.27	1.9229	3.0	(1,-2,1,2)
48.87	1.8635	5.6	(2,0,-2,1)
48.87	1.8635	2.8	(0,2,-2,1)
53.28	1.7194	12.8	(2,0,-2,2)
53.28	1.7194	12.8	(2,-2,0,2)
53.28	1.7194	12.8	(0,2,-2,2)
60.11	1.5393	5.4	(2,0,-2,3)
60.11	1.5393	2.7	(0,2,-2,3)
63.93	1.4562	13.0	(2,-1,-1,4)
63.93	1.4562	25.9	(1,1,-2,4)
65.08	1.4332	7.1	(1,0,-1,5)

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Energy Properties

Formation Energy/atom

-0.83643

eV/atom

Energy/atom

-5.04160

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.3410

eV/atom

Volume/atom

21.92

Å³

c/a Ratio

1.7417

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

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

2.0643

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.545%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5641

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.742

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Sm-rich Multi-Component

Matrix Element

Sm · 0.333

Related Tasks

Related computation task IDs (5)

aaadmjgb aaadsrjs aaaemmhb aaaeuugv aaafdiyq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1019101

Reference Citation

The crystal structure and related material properties of SmGeAu were obtained from the Materials Project database (MP-ID: mp-1019101, 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…

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Raw CIF Data

# generated using pymatgen
data_SmGeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43463028
_cell_length_b   4.43462020
_cell_length_c   7.72397338
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00006772
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmGeAu
_chemical_formula_sum   'Sm2 Ge2 Au2'
_cell_volume   131.54821299
_cell_formula_units_Z   2
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  0.00001591  0.00002981  0.75073282  1.0
  Sm  Sm1  1  -0.00001591  -0.00002981  0.25073282  1.0
  Ge  Ge2  1  0.66664203  0.33328505  0.96600273  1.0
  Ge  Ge3  1  0.33335797  0.66671495  0.46600273  1.0
  Au  Au4  1  0.66665747  0.33331395  0.52326345  1.0
  Au  Au5  1  0.33334253  0.66668605  0.02326345  1.0

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