ScAgGe

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080424 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

ScAgGe

MP-ID

mp-1080424

Elements

Sites

Density

6.7765

g/cm³

Volume

165.75

Å³

Cell a

6.8840

Cell b

6.8840

Cell c

4.0386

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
14.86	5.9617	20.6	(1,0,-1,0)
22.01	4.0386	39.7	(0,0,0,1)
25.89	3.4420	25.3	(2,-1,-1,0)
34.23	2.6197	100.0	(2,-1,-1,1)
37.50	2.3983	98.4	(2,0,-2,1)
40.01	2.2533	61.5	(3,-1,-2,0)
44.89	2.0193	37.7	(0,0,0,2)
45.65	1.9872	23.3	(3,0,-3,0)
45.65	1.9872	11.7	(3,-3,0,0)
46.13	1.9678	48.5	(3,-1,-2,1)
46.13	1.9678	24.2	(3,-2,-1,1)
47.54	1.9126	2.2	(1,0,-1,2)
51.23	1.7831	5.4	(3,0,-3,1)
51.23	1.7831	2.7	(3,-3,0,1)
52.54	1.7417	2.5	(1,1,-2,2)
52.54	1.7417	4.9	(2,-1,-1,2)
53.22	1.7210	2.7	(4,-2,-2,0)
55.58	1.6535	3.8	(4,-1,-3,0)
58.28	1.5832	1.3	(4,-2,-2,1)
60.50	1.5302	2.2	(4,-1,-3,1)
60.50	1.5302	1.1	(4,-3,-1,1)
61.68	1.5038	31.8	(3,-1,-2,2)
62.30	1.4904	6.3	(4,0,-4,0)
62.30	1.4904	3.2	(4,-4,0,0)

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Energy Properties

Formation Energy/atom

-0.60176

eV/atom

Energy/atom

-16.14387

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.1439

eV/atom

Volume/atom

18.42

Å³

c/a Ratio

0.5867

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

0.3263

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.515%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2894

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-39.748

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)

aaadneoa aaadswfz aaaemjsg aaaeucel aaafixpc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080424

Reference Citation

The crystal structure and related material properties of ScAgGe were obtained from the Materials Project database (MP-ID: mp-1080424, 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_ScAgGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.88397233
_cell_length_b   6.88397233
_cell_length_c   4.03863109
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999316
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAgGe
_chemical_formula_sum   'Sc3 Ag3 Ge3'
_cell_volume   165.74600819
_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  0.41737324  0.41737324  0.00000000  1.0
  Sc  Sc1  1  0.58262676  0.00000000  0.00000000  1.0
  Sc  Sc2  1  0.00000000  0.58262676  -0.00000000  1.0
  Ag  Ag3  1  0.74656247  0.74656247  0.50000000  1.0
  Ag  Ag4  1  0.25343753  0.00000000  0.50000000  1.0
  Ag  Ag5  1  0.00000000  0.25343753  0.50000000  1.0
  Ge  Ge6  1  0.66666700  0.33333300  0.50000000  1.0
  Ge  Ge7  1  0.33333300  0.66666700  0.50000000  1.0
  Ge  Ge8  1  -0.00000000  0.00000000  -0.00000000  1.0

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