ScMnGe

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079729 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

ScMnGe

MP-ID

mp-1079729

Elements

Sites

Density

5.4343

g/cm³

Volume

158.16

Å³

Cell a

6.8471

Cell b

6.8471

Cell c

3.8955

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
14.94	5.9298	4.1	(1,0,-1,0)
14.94	5.9297	2.0	(1,-1,0,0)
22.83	3.8955	13.7	(0,0,0,1)
26.03	3.4236	10.7	(1,1,-2,0)
26.03	3.4235	21.5	(2,-1,-1,0)
27.39	3.2558	11.5	(1,0,-1,1)
27.39	3.2558	5.8	(1,-1,0,1)
34.89	2.5716	35.7	(1,1,-2,1)
34.89	2.5716	71.4	(2,-1,-1,1)
38.14	2.3593	100.0	(2,0,-2,1)
38.15	2.3593	50.0	(2,-2,0,1)
40.24	2.2412	17.6	(2,1,-3,0)
40.24	2.2412	17.6	(3,-1,-2,0)
40.24	2.2412	17.6	(3,-2,-1,0)
45.91	1.9766	40.0	(3,0,-3,0)
45.91	1.9766	20.0	(3,-3,0,0)
46.63	1.9477	45.7	(0,0,0,2)
46.76	1.9427	26.7	(2,1,-3,1)
46.76	1.9427	26.7	(3,-1,-2,1)
46.76	1.9427	26.7	(3,-2,-1,1)
51.87	1.7627	2.8	(3,0,-3,1)
51.87	1.7627	1.4	(3,-3,0,1)
53.53	1.7118	3.8	(2,2,-4,0)
53.53	1.7118	7.6	(4,-2,-2,0)

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Energy Properties

Formation Energy/atom

-0.56853

eV/atom

Energy/atom

-7.27437

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.0264

eV/atom

Volume/atom

17.57

Å³

c/a Ratio

0.5689

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.7540

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.067990

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

0.4780

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.312%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2729

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.944

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)

aaadmszk aaadtade aaaeukuh aaafsrdw aaagjrgu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079729

Reference Citation

The crystal structure and related material properties of ScMnGe were obtained from the Materials Project database (MP-ID: mp-1079729, 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_ScMnGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.84706760
_cell_length_b   6.84706760
_cell_length_c   3.89547530
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99975127
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMnGe
_chemical_formula_sum   'Sc3 Mn3 Ge3'
_cell_volume   158.16172978
_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  0.40927319  0.40927319  0.50000000  1.0
  Sc  Sc1  1  0.59070213  0.00003028  0.50000000  1.0
  Sc  Sc2  1  0.00003028  0.59070213  0.50000000  1.0
  Mn  Mn3  1  0.74994859  0.74994859  0.00000000  1.0
  Mn  Mn4  1  0.25003762  0.00000981  0.00000000  1.0
  Mn  Mn5  1  0.00000981  0.25003762  0.00000000  1.0
  Ge  Ge6  1  0.66668509  0.33336573  0.00000000  1.0
  Ge  Ge7  1  0.33336573  0.66668509  0.00000000  1.0
  Ge  Ge8  1  -0.00005243  -0.00005243  0.50000000  1.0

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