ScFeGe

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-9549 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

ScFeGe

MP-ID

mp-9549

Elements

Sites

Density

5.8219

g/cm³

Volume

148.41

Å³

Cell a

6.5851

Cell b

6.5853

Cell c

3.9517

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

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
15.54	5.7031	10.0	(0,1,-1,0)
15.54	5.7030	10.0	(1,0,-1,0)
15.54	5.7029	10.0	(1,-1,0,0)
22.50	3.9517	33.1	(0,0,0,1)
27.08	3.2927	25.1	(1,1,-2,0)
27.08	3.2926	25.1	(1,-2,1,0)
27.08	3.2926	25.1	(2,-1,-1,0)
27.46	3.2481	5.3	(0,1,-1,1)
27.46	3.2481	5.3	(1,0,-1,1)
27.46	3.2481	5.3	(1,-1,0,1)
31.37	2.8516	1.2	(0,2,-2,0)
31.37	2.8515	1.2	(2,0,-2,0)
31.37	2.8515	1.2	(2,-2,0,0)
35.49	2.5296	63.1	(1,1,-2,1)
35.49	2.5296	63.1	(1,-2,1,1)
35.49	2.5296	63.0	(2,-1,-1,1)
38.95	2.3124	98.7	(0,2,-2,1)
38.95	2.3123	98.7	(2,0,-2,1)
38.95	2.3123	98.7	(2,-2,0,1)
41.91	2.1556	19.8	(1,2,-3,0)
41.91	2.1556	19.8	(2,1,-3,0)
41.91	2.1556	19.8	(1,-3,2,0)
41.91	2.1555	19.8	(2,-3,1,0)
41.91	2.1555	19.8	(3,-1,-2,0)

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Energy Properties

Formation Energy/atom

-0.55473

eV/atom

Energy/atom

-7.02990

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.7935

eV/atom

Volume/atom

16.49

Å³

c/a Ratio

0.6001

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.1610

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.054990

μB/Å³

Elastic Properties

K_VRH

98.654

GPa

G_VRH

37.767

GPa

Young's Modulus E

100.479

GPa

Poisson Ratio ν

0.330

Pugh Ratio K/G

2.612

Vickers Hardness Est.

2.442

GPa

Ductility

Brittle

Anisotropy

2.927

Lame λ

73.476

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.333

Element Family

3d-TM

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

0.7221

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.502%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2740

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.391

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.390

Family

Sc-rich Multi-Component

Matrix Element

Sc · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.9270

Homogeneous Poisson ν

0.3300

Debye Temperature

334.0

Sound Velocity

2,856.1

m/s

Homogeneity

0.3300

Related Tasks

Related computation task IDs (5)

aaadmvrt aaadsnks aaaemkua aaaeunkv aaafsajx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9549

Reference Citation

The crystal structure and related material properties of ScFeGe were obtained from the Materials Project database (MP-ID: mp-9549, 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

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Raw CIF Data

# generated using pymatgen
data_ScFeGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.58513716
_cell_length_b   6.58526444
_cell_length_c   3.95167433
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99833628
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScFeGe
_chemical_formula_sum   'Sc3 Fe3 Ge3'
_cell_volume   148.40792822
_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
  Sc  Sc0  1  0.58396357  -0.00001110  0.50000000  1.0
  Sc  Sc1  1  0.41602525  0.41599458  0.50000000  1.0
  Sc  Sc2  1  0.00001936  0.58403453  0.50000000  1.0
  Fe  Fe3  1  0.22948771  0.99999351  0.00000000  1.0
  Fe  Fe4  1  0.77050879  0.77050871  0.00000000  1.0
  Fe  Fe5  1  0.99999359  0.22947267  0.00000000  1.0
  Ge  Ge6  1  0.99999321  0.00000031  0.50000000  1.0
  Ge  Ge7  1  0.33333563  0.66666643  0.00000000  1.0
  Ge  Ge8  1  0.66667290  0.33333936  0.00000000  1.0

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