Sc4NbGa3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203566 · Space group: I4/mcm (#140)

Materials Project API

Basic Information

Formula

Sc4NbGa3

MP-ID

mp-3203566

Elements

Sites

Density

5.1611

g/cm³

Volume

310.09

Å³

Cell a

8.1217

Cell b

8.1217

Cell c

8.1217

α Angle

95.99

β Angle

95.99

γ Angle

142.29

Space Group

I4/mcm

Point Group

4/mmm

Crystal System

Tetragonal

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
11.51	7.6859	14.2	(1,-1,0)
16.31	5.4347	23.8	(1,-1,1)
23.14	3.8429	23.6	(2,-2,0)
24.97	3.5666	11.5	(2,-1,0)
24.97	3.5666	6.9	(1,-2,0)
32.96	2.7174	8.8	(2,-2,2)
34.16	2.6247	9.7	(1,1,-1)
34.30	2.6142	10.3	(3,-2,-1)
34.30	2.6142	30.8	(0,1,-3)
35.02	2.5620	21.1	(3,-3,0)
36.99	2.4305	100.0	(3,-3,1)
38.07	2.3635	41.4	(2,0,-2)
38.07	2.3635	41.4	(2,0,0)
38.20	2.3558	57.5	(3,-2,-2)
38.20	2.3558	34.5	(2,-3,-1)
41.67	2.1674	23.5	(3,-1,-1)
41.67	2.1674	23.5	(1,-3,1)
43.38	2.0860	3.9	(2,0,-3)
43.38	2.0860	2.3	(1,-3,0)
47.31	1.9215	9.1	(4,-4,0)
48.20	1.8878	16.5	(3,-1,-3)
48.20	1.8878	16.5	(3,-1,1)
48.31	1.8839	17.9	(4,-3,-2)
48.31	1.8839	10.8	(3,-4,-1)

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Energy Properties

Formation Energy/atom

-0.58255

eV/atom

Energy/atom

-13.66460

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.6646

eV/atom

Volume/atom

19.38

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.6931

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002240

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9743

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1005

J/mol·K

Ω Parameter

0.5594

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.396%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2089

smaller = more stable mixing

VEC

3.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.757

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8869

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.530

Family

Sc-rich Multi-Component

Matrix Element

Sc · 0.500

Related Tasks

Related computation task IDs (1)

aaahahac

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203566

Reference Citation

The crystal structure and related material properties of Sc4NbGa3 were obtained from the Materials Project database (MP-ID: mp-3203566, 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_Sc4NbGa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.12166731
_cell_length_b   8.12166691
_cell_length_c   8.12166692
_cell_angle_alpha   95.99480113
_cell_angle_beta   95.99480837
_cell_angle_gamma   142.29063617
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc4NbGa3
_chemical_formula_sum   'Sc8 Nb2 Ga6'
_cell_volume   310.09214715
_cell_formula_units_Z   2
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  0.72173930  0.58120384  0.30294314  1.0
  Sc  Sc1  1  0.27826070  0.41879616  0.69705686  1.0
  Sc  Sc2  1  0.77826070  0.08120384  0.85946554  1.0
  Sc  Sc3  1  0.22173930  0.91879616  0.14053446  1.0
  Sc  Sc4  1  0.58120384  0.27826070  0.85946554  1.0
  Sc  Sc5  1  0.41879616  0.72173930  0.14053446  1.0
  Sc  Sc6  1  0.08120384  0.22173930  0.30294314  1.0
  Sc  Sc7  1  0.91879616  0.77826070  0.69705686  1.0
  Nb  Nb8  1  0.75000000  0.25000000  0.50000000  1.0
  Nb  Nb9  1  0.25000000  0.75000000  0.50000000  1.0
  Ga  Ga10  1  0.15936034  0.65936034  0.81871967  1.0
  Ga  Ga11  1  0.84063966  0.34063966  0.18128033  1.0
  Ga  Ga12  1  0.34063966  0.15936034  0.50000000  1.0
  Ga  Ga13  1  0.65936034  0.84063966  0.50000000  1.0
  Ga  Ga14  1  0.25000000  0.25000000  0.00000000  1.0
  Ga  Ga15  1  0.75000000  0.75000000  0.00000000  1.0

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