ScCuGe

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078430 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

ScCuGe

MP-ID

mp-1078430

Elements

Sites

Density

6.2195

g/cm³

Volume

145.09

Å³

Cell a

6.4986

Cell b

6.4986

Cell c

3.9670

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
15.75	5.6280	6.9	(1,0,-1,0)
22.41	3.9670	15.0	(0,0,0,1)
27.45	3.2493	19.7	(2,-1,-1,0)
27.51	3.2424	1.3	(1,-1,0,1)
27.51	3.2424	2.5	(1,0,-1,1)
35.72	2.5137	60.1	(2,-1,-1,1)
39.25	2.2952	100.0	(2,0,-2,1)
42.50	2.1272	26.2	(3,-1,-2,0)
42.50	2.1272	13.1	(2,1,-3,0)
45.74	1.9835	33.4	(0,0,0,2)
48.53	1.8760	8.0	(3,-3,0,0)
48.53	1.8760	16.0	(3,0,-3,0)
48.56	1.8747	17.3	(3,-2,-1,1)
48.56	1.8747	34.5	(3,-1,-2,1)
54.08	1.6959	1.3	(3,-3,0,1)
54.08	1.6959	2.6	(3,0,-3,1)
54.18	1.6930	6.3	(2,-1,-1,2)
56.66	1.6247	7.1	(4,-2,-2,0)
59.19	1.5609	1.5	(4,-1,-3,0)
64.11	1.4525	6.2	(4,-1,-3,1)
64.20	1.4507	20.8	(3,-1,-2,2)
66.45	1.4070	1.6	(4,-4,0,0)
66.45	1.4070	3.2	(4,0,-4,0)
68.89	1.3629	16.1	(3,0,-3,2)

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Energy Properties

Formation Energy/atom

-0.65903

eV/atom

Energy/atom

-5.67726

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.7396

eV/atom

Volume/atom

16.12

Å³

c/a Ratio

0.6104

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

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

0.3400

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.130%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2841

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-39.256

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

Sc-rich Multi-Component

Matrix Element

Sc · 0.333

Related Tasks

Related computation task IDs (5)

aaadmmgz aaadsbfi aaaemmrv aaaeujyf aaafsrgc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078430

Reference Citation

The crystal structure and related material properties of ScCuGe were obtained from the Materials Project database (MP-ID: mp-1078430, 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_ScCuGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49864126
_cell_length_b   6.49864126
_cell_length_c   3.96695883
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000749
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCuGe
_chemical_formula_sum   'Sc3 Cu3 Ge3'
_cell_volume   145.08864299
_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  0.42812439  0.42812439  0.00000000  1.0
  Sc  Sc1  1  0.57187561  -0.00000000  0.00000000  1.0
  Sc  Sc2  1  -0.00000000  0.57187561  -0.00000000  1.0
  Cu  Cu3  1  0.75730690  0.75730690  0.50000000  1.0
  Cu  Cu4  1  0.24269310  0.00000000  0.50000000  1.0
  Cu  Cu5  1  0.00000000  0.24269310  0.50000000  1.0
  Ge  Ge6  1  0.33333300  0.66666700  0.50000000  1.0
  Ge  Ge7  1  0.66666700  0.33333300  0.50000000  1.0
  Ge  Ge8  1  -0.00000000  -0.00000000  -0.00000000  1.0

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