Sc9Ni5Ge8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-637866 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Sc9Ni5Ge8

MP-ID

mp-637866

Elements

Sites

Density

5.6871

g/cm³

Volume

373.50

Å³

Cell a

11.5993

Cell b

11.5993

Cell c

11.5993

α Angle

160.53

β Angle

133.95

γ Angle

50.44

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
8.43	10.4936	46.4	(1,1,-1)
10.62	8.3285	3.1	(1,0,0)
16.00	5.5402	3.2	(2,1,-1)
16.90	5.2468	3.4	(2,2,-2)
19.57	4.5368	2.8	(1,-1,1)
21.34	4.1643	3.2	(2,0,0)
23.07	3.8560	4.9	(0,1,0)
23.35	3.8096	16.1	(3,2,-2)
24.73	3.6007	12.4	(0,0,1)
25.46	3.4979	14.8	(3,3,-3)
25.96	3.4318	4.7	(3,1,-1)
26.17	3.4058	5.8	(1,1,0)
29.85	2.9936	1.3	(2,-1,1)
30.42	2.9381	2.8	(1,0,1)
32.25	2.7762	2.5	(3,0,0)
32.78	2.7318	2.4	(2,1,0)
35.79	2.5089	41.8	(3,3,-2)
36.62	2.4538	24.5	(4,1,-1)
37.10	2.4230	100.0	(3,2,-1)
37.77	2.3821	23.9	(3,4,-3)
38.55	2.3352	86.6	(2,0,1)
39.69	2.2710	29.7	(5,3,-3)
39.74	2.2684	7.1	(2,-2,2)
42.45	2.1293	4.8	(5,2,-2)

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Energy Properties

Formation Energy/atom

-0.76564

eV/atom

Energy/atom

-6.35097

eV/atom

Energy above Hull

0.0603

eV/atom

Uncorrected Energy

-6.3510

eV/atom

Volume/atom

16.98

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0017

μB

Mag. Ordering

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 · 0.409

Element Family

3d-TM

Solute Fraction

0.591

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0702

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8979

J/mol·K

Ω Parameter

0.3495

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.140%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3030

smaller = more stable mixing

VEC

4.955

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-40.111

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9742

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.426

Family

Sc-rich Multi-Component

Matrix Element

Sc · 0.409

Related Tasks

Related computation task IDs (2)

aaadtjyo aaaeaqst

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-637866

Reference Citation

The crystal structure and related material properties of Sc9Ni5Ge8 were obtained from the Materials Project database (MP-ID: mp-637866, 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_Sc9Ni5Ge8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.59931793
_cell_length_b   11.59931793
_cell_length_c   11.59931793
_cell_angle_alpha   160.52948716
_cell_angle_beta   133.95113754
_cell_angle_gamma   50.44208816
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc9Ni5Ge8
_chemical_formula_sum   'Sc9 Ni5 Ge8'
_cell_volume   373.50369808
_cell_formula_units_Z   1
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  0.22008400  0.41471900  0.80536500  1.0
  Sc  Sc1  1  0.72766400  0.72766400  0.00000000  1.0
  Sc  Sc2  1  0.60935500  0.41471900  0.19463500  1.0
  Sc  Sc3  1  0.10758300  0.10758300  0.00000000  1.0
  Sc  Sc4  1  0.77991600  0.58528100  0.19463500  1.0
  Sc  Sc5  1  0.39064500  0.58528100  0.80536500  1.0
  Sc  Sc6  1  0.89241700  0.89241700  0.00000000  1.0
  Sc  Sc7  1  0.27233600  0.27233600  0.00000000  1.0
  Sc  Sc8  1  0.50000000  0.00000000  0.50000000  1.0
  Ni  Ni9  1  0.07929200  0.80438100  0.27491200  1.0
  Ni  Ni10  1  0.92070800  0.19561900  0.72508800  1.0
  Ni  Ni11  1  0.52946900  0.80438100  0.72508800  1.0
  Ni  Ni12  1  0.00000000  0.50000000  0.50000000  1.0
  Ni  Ni13  1  0.47053100  0.19561900  0.27491200  1.0
  Ge  Ge14  1  0.67080600  0.30862800  0.36217700  1.0
  Ge  Ge15  1  0.18727000  0.00000000  0.18727000  1.0
  Ge  Ge16  1  0.36637100  0.86637100  0.50000000  1.0
  Ge  Ge17  1  0.05354900  0.69137200  0.36217700  1.0
  Ge  Ge18  1  0.81273000  0.00000000  0.81273000  1.0
  Ge  Ge19  1  0.32919400  0.69137200  0.63782300  1.0
  Ge  Ge20  1  0.63362900  0.13362900  0.50000000  1.0
  Ge  Ge21  1  0.94645100  0.30862800  0.63782300  1.0

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