SmAlGe

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3077 · Space group: I4_1md (#109)

Materials Project API

Basic Information

Formula

SmAlGe

MP-ID

mp-3077

Elements

Sites

Density

6.4027

g/cm³

Volume

129.67

Å³

Cell a

4.2146

Cell b

4.2146

Cell c

7.8846

α Angle

105.50

β Angle

105.50

γ Angle

90.00

Space Group

I4_1md

Point Group

4mm

Crystal System

Tetragonal

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
21.95	4.0493	12.6	(1,0,0)
24.39	3.6499	14.5	(0,0,2)
28.01	3.1859	41.4	(1,0,1)
32.45	2.7591	100.0	(1,1,0)
37.47	2.4002	22.6	(1,0,2)
37.47	2.4002	22.6	(1,0,-3)
42.92	2.1073	34.5	(2,0,-1)
48.29	1.8848	1.8	(1,1,2)
48.71	1.8693	3.3	(2,1,-1)
48.71	1.8693	10.9	(1,0,3)
48.71	1.8693	10.9	(1,0,-4)
49.98	1.8250	2.1	(2,0,1)
49.98	1.8250	6.4	(0,2,1)
49.98	1.8249	1.8	(0,0,4)
52.03	1.7576	7.5	(2,1,0)
52.03	1.7576	7.5	(1,-2,-1)
58.26	1.5836	6.2	(2,1,1)
58.26	1.5836	18.6	(1,2,1)
61.23	1.5139	5.1	(1,0,4)
62.31	1.4901	11.3	(2,2,-2)
66.91	1.3984	6.3	(2,1,2)
66.91	1.3984	10.4	(2,-1,-4)
67.95	1.3796	2.6	(2,-2,2)
67.95	1.3795	1.4	(0,2,3)

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Energy Properties

Formation Energy/atom

-0.66462

eV/atom

Energy/atom

-5.02701

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.5403

eV/atom

Volume/atom

21.61

Å³

c/a Ratio

1.8708

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

3.9845

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.649%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3431

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.667

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)

aaadmnhg aaaeltsg aaaeuuhr aaafateh aaafwwsr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3077

Reference Citation

The crystal structure and related material properties of SmAlGe were obtained from the Materials Project database (MP-ID: mp-3077, 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_SmAlGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.21462609
_cell_length_b   4.21462586
_cell_length_c   7.88463007
_cell_angle_alpha   105.50178718
_cell_angle_beta   105.50177949
_cell_angle_gamma   89.99999981
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmAlGe
_chemical_formula_sum   'Sm2 Al2 Ge2'
_cell_volume   129.66539138
_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  0.33493693  0.83493693  0.66987386  1.0
  Sm  Sm1  1  0.58493693  0.58493693  0.16987386  1.0
  Al  Al2  1  0.91920039  0.41920039  0.83840178  1.0
  Al  Al3  1  0.16920039  0.16920039  0.33840178  1.0
  Ge  Ge4  1  0.00346268  0.00346268  0.00692437  1.0
  Ge  Ge5  1  0.75346268  0.25346268  0.50692537  1.0

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