ScGeRh

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079597 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

ScGeRh

MP-ID

mp-1079597

Elements

Sites

Density

7.4174

g/cm³

Volume

148.09

Å³

Cell a

3.8430

Cell b

6.6706

Cell c

6.6706

α Angle

120.00

β Angle

90.00

γ Angle

90.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

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
15.34	5.7769	27.0	(0,0,0,1)
23.14	3.8430	35.8	(1,0,-1,0)
26.73	3.3353	15.2	(0,1,-1,1)
26.73	3.3353	7.6	(0,2,-2,-1)
35.64	2.5189	87.4	(1,1,-2,1)
39.01	2.3090	100.0	(1,0,-1,2)
41.35	2.1835	55.3	(0,1,-1,2)
41.35	2.1835	11.1	(0,3,-3,-2)
47.20	1.9256	9.5	(0,0,0,3)
47.20	1.9256	19.1	(0,3,-3,0)
47.31	1.9215	35.7	(2,0,-2,0)
47.92	1.8984	65.7	(1,1,-2,2)
47.92	1.8984	13.1	(1,3,-4,-2)
50.03	1.8233	2.7	(2,0,-2,1)
53.20	1.7216	1.6	(1,0,-1,3)
53.20	1.7216	3.2	(1,3,-4,0)
55.07	1.6677	1.3	(0,2,-2,2)
55.07	1.6677	2.6	(0,2,-2,-4)
55.16	1.6650	6.5	(2,1,-3,1)
57.52	1.6022	1.1	(0,1,-1,3)
57.52	1.6022	1.1	(0,3,-3,-4)
62.84	1.4789	2.7	(1,1,-2,3)
62.84	1.4789	2.7	(1,-3,2,4)
64.52	1.4442	3.1	(0,0,0,4)

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Energy Properties

Formation Energy/atom

-0.99005

eV/atom

Energy/atom

-7.09665

eV/atom

Energy above Hull

0.0023

eV/atom

Uncorrected Energy

-17.5183

eV/atom

Volume/atom

16.45

Å³

c/a Ratio

1.7358

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

0.4029

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.227%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3861

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-39.762

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.428

Family

Sc-rich Multi-Component

Matrix Element

Sc · 0.333

Related Tasks

Related computation task IDs (5)

aaadmmdp aaadsxkn aaaemjmi aaaeuncr aaafxdjr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079597

Reference Citation

The crystal structure and related material properties of ScGeRh were obtained from the Materials Project database (MP-ID: mp-1079597, 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_ScGeRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.84301999
_cell_length_b   6.67059899
_cell_length_c   6.67059983
_cell_angle_alpha   119.99999043
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGeRh
_chemical_formula_sum   'Sc3 Ge3 Rh3'
_cell_volume   148.09249088
_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  0.50000000  0.58044378  0.00000000  1.0
  Sc  Sc1  1  0.50000000  0.41956472  0.41959351  1.0
  Sc  Sc2  1  0.50000000  0.99997120  0.58040649  1.0
  Ge  Ge3  1  -0.00000000  0.33331529  0.66667803  1.0
  Ge  Ge4  1  -0.00000000  0.66663626  0.33332197  1.0
  Ge  Ge5  1  0.50000000  0.00001646  -0.00000000  1.0
  Rh  Rh6  1  -0.00000000  0.24399484  0.00000000  1.0
  Rh  Rh7  1  0.00000000  0.75597544  0.75599243  1.0
  Rh  Rh8  1  0.00000000  0.99998301  0.24400757  1.0

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