SmGa2Co

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-980004 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

SmGa2Co

MP-ID

mp-980004

Elements

Sites

Density

7.8724

g/cm³

Volume

147.12

Å³

Cell a

9.0020

Cell b

9.0020

Cell c

4.0898

α Angle

90.00

β Angle

90.00

γ Angle

26.35

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

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
10.09	8.7650	2.1	(1,1,0)
20.26	4.3825	2.6	(2,2,0)
26.54	3.3585	14.4	(2,1,0)
29.88	2.9900	28.8	(2,2,1)
30.60	2.9217	6.8	(3,3,0)
31.30	2.8582	19.2	(1,0,1)
33.62	2.6658	3.7	(3,2,0)
34.56	2.5955	100.0	(2,1,1)
37.84	2.3774	13.8	(3,3,1)
40.39	2.2332	6.2	(3,2,1)
41.20	2.1913	1.4	(4,4,0)
42.28	2.1377	36.8	(4,3,0)
44.13	2.0521	26.2	(1,-1,0)
44.30	2.0449	25.9	(0,0,2)
47.05	1.9315	11.9	(4,4,1)
48.02	1.8945	1.9	(4,3,1)
52.38	1.7466	4.5	(2,1,2)
54.21	1.6919	10.9	(3,1,1)
54.66	1.6793	2.7	(4,2,0)
54.80	1.6753	2.7	(3,3,2)
56.74	1.6225	1.7	(3,2,2)
56.97	1.6164	3.0	(5,4,1)
57.17	1.6112	6.8	(5,5,1)
59.51	1.5534	7.1	(4,2,1)

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Energy Properties

Formation Energy/atom

-0.53007

eV/atom

Energy/atom

-5.00711

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.9911

eV/atom

Volume/atom

18.39

Å³

c/a Ratio

0.4543

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.4385

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.009780

μB/Å³

Elastic Properties

K_VRH

93.932

GPa

G_VRH

39.100

GPa

Young's Modulus E

103.007

GPa

Poisson Ratio ν

0.317

Pugh Ratio K/G

2.402

Vickers Hardness Est.

3.125

GPa

Ductility

Brittle

Anisotropy

0.692

Lame λ

67.865

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

11.7066

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.174%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2887

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.687

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

Ga-rich Multi-Component

Matrix Element

Ga · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.6920

Homogeneous Poisson ν

0.3170

Debye Temperature

339.5

Sound Velocity

2,494.8

m/s

Homogeneity

0.3170

Related Tasks

Related computation task IDs (5)

aaadmukc aaadsoil aaaemfsp aaaeupae aaafivyb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-980004

Reference Citation

The crystal structure and related material properties of SmGa2Co were obtained from the Materials Project database (MP-ID: mp-980004, 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_SmGa2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.00203525
_cell_length_b   9.00203525
_cell_length_c   4.08976790
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   26.35343726
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmGa2Co
_chemical_formula_sum   'Sm2 Ga4 Co2'
_cell_volume   147.12015798
_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
  Sm  Sm0  1  0.85737564  0.85737564  -0.00000000  1.0
  Sm  Sm1  1  0.14262436  0.14262436  -0.00000000  1.0
  Ga  Ga2  1  -0.00000000  -0.00000000  0.50000000  1.0
  Ga  Ga3  1  0.50000000  0.50000000  -0.00000000  1.0
  Ga  Ga4  1  0.70768090  0.70768090  0.50000000  1.0
  Ga  Ga5  1  0.29231910  0.29231910  0.50000000  1.0
  Co  Co6  1  0.57248700  0.57248700  0.50000000  1.0
  Co  Co7  1  0.42751200  0.42751200  0.50000000  1.0

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