Sm3GaC

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10602 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Sm3GaC

MP-ID

mp-10602

Elements

Sites

Density

7.0689

g/cm³

Volume

125.16

Å³

Cell a

5.0022

Cell b

5.0022

Cell c

5.0022

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

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 15)

2θ	d (Å)	I	hkl
17.73	5.0022	8.8	(1,0,0)
25.18	3.5371	3.9	(1,1,0)
30.96	2.8880	100.0	(1,1,1)
35.91	2.5011	54.9	(2,0,0)
40.32	2.2370	4.2	(2,1,0)
44.36	2.0421	1.9	(2,1,1)
51.69	1.7685	38.5	(2,2,0)
55.08	1.6674	2.1	(3,0,0)
61.48	1.5082	42.7	(3,1,1)
64.54	1.4440	13.0	(2,2,2)
70.43	1.3369	1.1	(3,2,1)
76.12	1.2505	6.0	(4,0,0)
78.91	1.2132	1.2	(4,1,0)
84.41	1.1476	17.6	(3,3,1)
87.14	1.1185	17.5	(4,2,0)

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Energy Properties

Formation Energy/atom

-0.43784

eV/atom

Energy/atom

-22.55560

eV/atom

Energy above Hull

0.0230

eV/atom

Uncorrected Energy

-5.5985

eV/atom

Volume/atom

25.03

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

67.541

GPa

G_VRH

48.714

GPa

Young's Modulus E

117.817

GPa

Poisson Ratio ν

0.209

Pugh Ratio K/G

1.386

Vickers Hardness Est.

10.252

GPa

Ductility

Ductile

Anisotropy

0.037

Lame λ

35.065

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sm · 0.600

Element Family

Lanthanide

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

2.1399

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.919%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5473

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.026

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.559

Family

Interstitial Alloy

Matrix Element

Sm · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0370

Homogeneous Poisson ν

0.2090

Debye Temperature

551.4

Sound Velocity

2,901.0

m/s

Homogeneity

0.2090

Related Tasks

Related computation task IDs (5)

aaadmkkn aaadsqgc aaaesney aaafaqpb aaafwwhk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10602

Reference Citation

The crystal structure and related material properties of Sm3GaC were obtained from the Materials Project database (MP-ID: mp-10602, 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_Sm3GaC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.00216000
_cell_length_b   5.00216000
_cell_length_c   5.00216000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm3GaC
_chemical_formula_sum   'Sm3 Ga1 C1'
_cell_volume   125.16206999
_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
  Sm  Sm0  1  0.50000000  0.00000000  0.50000000  1.0
  Sm  Sm1  1  0.50000000  0.50000000  0.00000000  1.0
  Sm  Sm2  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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