Y3GaC

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10601 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Y3GaC

MP-ID

mp-10601

Elements

Sites

Density

5.0584

g/cm³

Volume

114.39

Å³

Cell a

4.8543

Cell b

4.8543

Cell c

4.8543

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 17)

2θ	d (Å)	I	hkl
31.93	2.8026	100.0	(1,1,1)
37.04	2.4272	18.8	(0,0,2)
37.04	2.4271	18.8	(2,0,0)
37.04	2.4271	18.8	(0,2,0)
53.38	1.7163	12.6	(2,0,2)
53.38	1.7163	12.6	(0,2,2)
53.38	1.7163	12.6	(2,2,0)
63.57	1.4636	13.3	(1,1,3)
63.57	1.4636	13.3	(3,1,1)
63.57	1.4636	13.3	(1,3,1)
66.75	1.4013	12.5	(2,2,2)
78.88	1.2136	1.9	(0,0,4)
78.88	1.2136	1.9	(4,0,0)
78.88	1.2136	1.9	(0,4,0)
87.62	1.1137	5.4	(3,1,3)
87.62	1.1137	5.4	(1,3,3)
87.62	1.1137	5.4	(3,3,1)

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Energy Properties

Formation Energy/atom

-0.45216

eV/atom

Energy/atom

-6.80943

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.0743

eV/atom

Volume/atom

22.88

Å³

c/a Ratio

1.0000

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

78.798

GPa

G_VRH

64.388

GPa

Young's Modulus E

151.814

GPa

Poisson Ratio ν

0.179

Pugh Ratio K/G

1.224

Vickers Hardness Est.

15.053

GPa

Ductility

Ductile

Anisotropy

0.067

Lame λ

35.873

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.600

Element Family

4d-TM

Solute Fraction

0.400

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.2197

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.013%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5253

smaller = more stable mixing

VEC

3.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-68.495

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.574

Family

Interstitial Alloy

Matrix Element

Y · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0670

Homogeneous Poisson ν

0.1790

Debye Temperature

412.0

Sound Velocity

3,930.0

m/s

Homogeneity

0.1790

Related Tasks

Related computation task IDs (4)

aaadmspm aaadsvzq aaaegupe aaafsrey

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10601

Reference Citation

The crystal structure and related material properties of Y3GaC were obtained from the Materials Project database (MP-ID: mp-10601, 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_Y3GaC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85428524
_cell_length_b   4.85428317
_cell_length_c   4.85429039
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3GaC
_chemical_formula_sum   'Y3 Ga1 C1'
_cell_volume   114.38686352
_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
  Y  Y0  1  0.50000000  0.00000000  0.50000000  1.0
  Y  Y1  1  0.50000000  0.50000000  -0.00000000  1.0
  Y  Y2  1  0.00000000  0.50000000  0.50000000  1.0
  Ga  Ga3  1  -0.00000000  -0.00000000  0.00000000  1.0
  C  C4  1  0.50000000  0.50000000  0.50000000  1.0

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