Sc3(MnGa3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-30652 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Sc3(MnGa3)2

MP-ID

mp-30652

Elements

Sites

Density

5.9993

g/cm³

Volume

734.14

Å³

Cell a

8.0931

Cell b

8.5524

Cell c

10.6066

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

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
13.30	6.6577	25.3	(0,1,1)
17.25	5.1415	12.1	(1,1,1)
20.02	4.4358	10.0	(1,0,2)
21.97	4.0466	15.4	(2,0,0)
23.53	3.7807	4.0	(2,0,1)
25.00	3.5614	13.8	(1,2,1)
25.76	3.4579	6.7	(2,1,1)
26.78	3.3288	1.8	(0,2,2)
27.29	3.2674	7.0	(0,1,3)
27.53	3.2399	2.8	(1,0,3)
29.67	3.0110	1.9	(2,1,2)
31.59	2.8324	2.0	(2,2,1)
32.52	2.7531	4.1	(0,3,1)
33.66	2.6625	1.1	(2,0,3)
33.80	2.6517	14.1	(0,0,4)
34.30	2.6145	5.1	(3,0,1)
34.90	2.5708	38.3	(2,2,2)
35.31	2.5421	13.1	(2,1,3)
35.63	2.5199	15.0	(1,0,4)
35.92	2.5002	22.5	(3,1,1)
37.20	2.4171	47.2	(1,1,4)
37.40	2.4045	49.8	(3,0,2)
37.50	2.3982	100.0	(1,3,2)
38.63	2.3305	51.8	(2,3,0)

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Energy Properties

Formation Energy/atom

-0.52307

eV/atom

Energy/atom

-12.54296

eV/atom

Energy above Hull

0.0003

eV/atom

Uncorrected Energy

-5.5086

eV/atom

Volume/atom

16.68

Å³

c/a Ratio

1.3106

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.4815

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022450

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.545

Element Family

PostTransition-Noble

Solute Fraction

0.455

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9949

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2718

J/mol·K

Ω Parameter

0.3986

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.403%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1965

smaller = more stable mixing

VEC

3.727

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.425

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9056

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.540

Family

Ga-rich Multi-Component

Matrix Element

Ga · 0.545

Related Tasks

Related computation task IDs (2)

aaacbpjt aaaegdqq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30652

Reference Citation

The crystal structure and related material properties of Sc3(MnGa3)2 were obtained from the Materials Project database (MP-ID: mp-30652, 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_Sc3(MnGa3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.09309000
_cell_length_b   8.55235500
_cell_length_c   10.60663800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3(MnGa3)2
_chemical_formula_sum   'Sc12 Mn8 Ga24'
_cell_volume   734.13822353
_cell_formula_units_Z   4
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  0.56297000  0.94520900  0.13871000  1.0
  Sc  Sc1  1  0.06297000  0.55479100  0.36129000  1.0
  Sc  Sc2  1  0.43703000  0.44520900  0.86129000  1.0
  Sc  Sc3  1  0.93703000  0.05479100  0.63871000  1.0
  Sc  Sc4  1  0.43703000  0.05479100  0.86129000  1.0
  Sc  Sc5  1  0.93703000  0.44520900  0.63871000  1.0
  Sc  Sc6  1  0.56297000  0.55479100  0.13871000  1.0
  Sc  Sc7  1  0.06297000  0.94520900  0.36129000  1.0
  Sc  Sc8  1  0.95779200  0.75000000  0.06302800  1.0
  Sc  Sc9  1  0.45779200  0.75000000  0.43697200  1.0
  Sc  Sc10  1  0.04220800  0.25000000  0.93697200  1.0
  Sc  Sc11  1  0.54220800  0.25000000  0.56302800  1.0
  Mn  Mn12  1  0.36245900  0.75000000  0.73427500  1.0
  Mn  Mn13  1  0.86245900  0.75000000  0.76572500  1.0
  Mn  Mn14  1  0.63754100  0.25000000  0.26572500  1.0
  Mn  Mn15  1  0.13754100  0.25000000  0.23427500  1.0
  Mn  Mn16  1  0.31026400  0.75000000  0.98299400  1.0
  Mn  Mn17  1  0.81026400  0.75000000  0.51700600  1.0
  Mn  Mn18  1  0.68973600  0.25000000  0.01700600  1.0
  Mn  Mn19  1  0.18973600  0.25000000  0.48299400  1.0
  Ga  Ga20  1  0.70493300  0.49480200  0.41334300  1.0
  Ga  Ga21  1  0.20493300  0.00519800  0.08665700  1.0
  Ga  Ga22  1  0.29506700  0.99480200  0.58665700  1.0
  Ga  Ga23  1  0.79506700  0.50519800  0.91334300  1.0
  Ga  Ga24  1  0.20493300  0.49480200  0.08665700  1.0
  Ga  Ga25  1  0.70493300  0.00519800  0.41334300  1.0
  Ga  Ga26  1  0.79506700  0.99480200  0.91334300  1.0
  Ga  Ga27  1  0.29506700  0.50519800  0.58665700  1.0
  Ga  Ga28  1  0.88213400  0.41657600  0.15457800  1.0
  Ga  Ga29  1  0.38213400  0.08342400  0.34542200  1.0
  Ga  Ga30  1  0.11786600  0.91657600  0.84542200  1.0
  Ga  Ga31  1  0.61786600  0.58342400  0.65457800  1.0
  Ga  Ga32  1  0.11786600  0.58342400  0.84542200  1.0
  Ga  Ga33  1  0.61786600  0.91657600  0.65457800  1.0
  Ga  Ga34  1  0.88213400  0.08342400  0.15457800  1.0
  Ga  Ga35  1  0.38213400  0.41657600  0.34542200  1.0
  Ga  Ga36  1  0.09497400  0.75000000  0.58606300  1.0
  Ga  Ga37  1  0.59497400  0.75000000  0.91393700  1.0
  Ga  Ga38  1  0.90502600  0.25000000  0.41393700  1.0
  Ga  Ga39  1  0.40502600  0.25000000  0.08606300  1.0
  Ga  Ga40  1  0.77826100  0.75000000  0.28141800  1.0
  Ga  Ga41  1  0.27826100  0.75000000  0.21858200  1.0
  Ga  Ga42  1  0.22173900  0.25000000  0.71858200  1.0
  Ga  Ga43  1  0.72173900  0.25000000  0.78141800  1.0

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