Sc2Al3Mo

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201650 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Sc2Al3Mo

MP-ID

mp-3201650

Elements

Sites

Density

4.0748

g/cm³

Volume

108.72

Å³

Cell a

5.3758

Cell b

5.3758

Cell c

5.3390

α Angle

59.77

β Angle

59.77

γ Angle

60.00

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
20.26	4.3842	45.5	(1,1,1)
20.44	4.3442	26.7	(0,0,1)
23.48	3.7881	34.6	(1,1,0)
33.33	2.6879	83.9	(2,1,1)
39.32	2.2915	3.9	(2,0,1)
39.42	2.2857	100.0	(2,1,2)
39.42	2.2857	50.0	(1,-1,-1)
39.63	2.2743	63.7	(1,0,2)
41.18	2.1921	36.1	(2,2,2)
41.18	2.1921	18.0	(2,0,0)
41.58	2.1721	21.5	(0,0,2)
48.04	1.8941	9.6	(2,2,0)
52.47	1.7438	4.9	(3,2,2)
52.47	1.7438	2.5	(3,1,1)
52.72	1.7362	2.7	(2,2,3)
52.72	1.7362	1.3	(2,0,-1)
52.97	1.7287	1.6	(1,0,-2)
53.98	1.6988	1.1	(1,3,2)
53.98	1.6988	5.7	(3,2,1)
54.30	1.6894	11.0	(2,1,3)
59.57	1.5519	9.4	(3,3,2)
59.57	1.5519	4.7	(3,0,1)
60.18	1.5377	13.2	(1,0,3)
63.68	1.4614	5.6	(3,3,3)

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Energy Properties

Formation Energy/atom

-0.46025

eV/atom

Energy/atom

-11.97113

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.9711

eV/atom

Volume/atom

18.12

Å³

c/a Ratio

0.9932

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7305

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006720

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.5727

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.413%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2668

smaller = more stable mixing

VEC

3.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.820

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.683

Family

Al-based Alloy

Matrix Element

Al · 0.500

Related Tasks

Related computation task IDs (1)

aaahaeek

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201650

Reference Citation

The crystal structure and related material properties of Sc2Al3Mo were obtained from the Materials Project database (MP-ID: mp-3201650, 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_Sc2Al3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37578172
_cell_length_b   5.37578212
_cell_length_c   5.33901475
_cell_angle_alpha   59.77192642
_cell_angle_beta   59.77192424
_cell_angle_gamma   59.99999643
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2Al3Mo
_chemical_formula_sum   'Sc2 Al3 Mo1'
_cell_volume   108.72354342
_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  0.25423202  0.25423202  0.23730495  1.0
  Sc  Sc1  1  0.99576798  0.99576798  0.01269505  1.0
  Al  Al2  1  0.62500000  0.12500000  0.62500000  1.0
  Al  Al3  1  0.12500000  0.62500000  0.62500000  1.0
  Al  Al4  1  0.62500000  0.62500000  0.62500000  1.0
  Mo  Mo5  1  0.62500000  0.62500000  0.12500000  1.0

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