Sc(VGa2)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025365 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Sc(VGa2)2

MP-ID

mp-1025365

Elements

Sites

Density

6.5918

g/cm³

Volume

107.25

Å³

Cell a

5.1488

Cell b

5.2399

Cell c

5.2399

α Angle

76.03

β Angle

60.57

γ Angle

60.57

Space Group

I4/mmm

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
19.45	4.5639	4.4	(0,1,0)
22.08	4.0250	16.8	(1,0,0)
27.64	3.2272	17.6	(0,1,1)
34.85	2.5744	35.0	(2,1,1)
35.66	2.5178	32.6	(1,0,-1)
35.66	2.5178	32.6	(1,2,0)
39.49	2.2820	96.3	(0,2,0)
40.22	2.2423	49.0	(2,1,0)
44.38	2.0410	21.0	(0,2,1)
45.05	2.0125	100.0	(2,0,0)
45.70	1.9851	68.7	(1,-1,-1)
45.70	1.9851	22.9	(1,2,2)
53.67	1.7077	12.8	(2,1,-1)
54.25	1.6908	30.4	(1,0,-2)
55.39	1.6586	1.2	(3,1,1)
57.08	1.6136	14.2	(0,2,2)
57.63	1.5994	1.1	(2,0,-1)
57.63	1.5994	3.2	(2,2,-1)
60.90	1.5213	4.9	(0,3,0)
63.01	1.4752	2.8	(3,1,0)
63.01	1.4752	8.5	(3,2,0)
64.57	1.4432	1.8	(0,3,1)
70.14	1.3417	18.0	(3,0,0)
70.14	1.3417	6.0	(3,3,3)

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Energy Properties

Formation Energy/atom

-0.46893

eV/atom

Energy/atom

-12.66161

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.6616

eV/atom

Volume/atom

15.32

Å³

c/a Ratio

1.0177

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

K_VRH

118.477

GPa

G_VRH

80.656

GPa

Young's Modulus E

197.215

GPa

Poisson Ratio ν

0.223

Pugh Ratio K/G

1.469

Vickers Hardness Est.

13.635

GPa

Ductility

Ductile

Anisotropy

0.402

Lame λ

64.706

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.571

Element Family

PostTransition-Noble

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

1.0903

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.910%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1575

smaller = more stable mixing

VEC

3.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.696

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.562

Family

Ga-rich Multi-Component

Matrix Element

Ga · 0.571

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4020

Homogeneous Poisson ν

0.2230

Debye Temperature

463.9

Sound Velocity

3,871.3

m/s

Homogeneity

0.2230

Related Tasks

Related computation task IDs (5)

aaadmsrd aaadrejf aaaembjk aaaeutyr aaafsqzx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025365

Reference Citation

The crystal structure and related material properties of Sc(VGa2)2 were obtained from the Materials Project database (MP-ID: mp-1025365, 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_Sc(VGa2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14883107
_cell_length_b   5.23992515
_cell_length_c   5.23992515
_cell_angle_alpha   76.03181039
_cell_angle_beta   60.57343764
_cell_angle_gamma   60.57343764
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc(VGa2)2
_chemical_formula_sum   'Sc1 V2 Ga4'
_cell_volume   107.24604679
_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  0.00000000  -0.00000000  -0.00000000  1.0
  V  V1  1  0.25000000  0.50000000  0.50000000  1.0
  V  V2  1  0.75000000  0.50000000  0.50000000  1.0
  Ga  Ga3  1  0.30087295  -0.00000000  0.39825610  1.0
  Ga  Ga4  1  0.69912705  0.00000000  0.60174390  1.0
  Ga  Ga5  1  0.69912705  0.60174390  0.00000000  1.0
  Ga  Ga6  1  0.30087295  0.39825610  -0.00000000  1.0

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