SmMgGa

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-11157 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

SmMgGa

MP-ID

mp-11157

Elements

Sites

Density

5.7642

g/cm³

Volume

211.21

Å³

Cell a

7.3641

Cell b

7.3641

Cell c

4.4972

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
13.89	6.3775	20.4	(1,0,-1,0)
19.74	4.4972	35.9	(0,0,0,1)
24.17	3.6820	33.7	(2,-1,-1,0)
27.98	3.1887	30.9	(2,-2,0,0)
27.98	3.1887	15.5	(2,0,-2,0)
31.40	2.8490	38.9	(1,-2,1,1)
31.40	2.8490	77.7	(2,-1,-1,1)
34.48	2.6012	100.0	(2,-2,0,1)
34.48	2.6012	50.0	(2,0,-2,1)
37.30	2.4105	24.4	(3,-2,-1,0)
37.30	2.4105	12.2	(3,-1,-2,0)
40.10	2.2486	37.5	(0,0,0,2)
42.53	2.1258	6.9	(0,3,-3,0)
42.53	2.1258	13.8	(3,0,-3,0)
42.55	2.1245	19.2	(3,-2,-1,1)
42.55	2.1245	3.8	(3,-1,-2,1)
42.63	2.1207	1.8	(1,-1,0,2)
47.37	1.9191	3.8	(1,-2,1,2)
47.37	1.9191	7.5	(2,-1,-1,2)
49.51	1.8410	4.1	(2,-4,2,0)
49.51	1.8410	8.2	(4,-2,-2,0)
49.61	1.8377	19.3	(2,0,-2,2)
51.68	1.7688	15.3	(3,-4,1,0)
51.68	1.7688	15.3	(4,-1,-3,0)

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Energy Properties

Formation Energy/atom

-0.48608

eV/atom

Energy/atom

-3.61179

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.6816

eV/atom

Volume/atom

23.47

Å³

c/a Ratio

0.6107

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

57.196

GPa

G_VRH

43.313

GPa

Young's Modulus E

103.750

GPa

Poisson Ratio ν

0.198

Pugh Ratio K/G

1.321

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

0.343

Lame λ

28.321

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sm · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

1.4676

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.758%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2747

smaller = more stable mixing

VEC

3.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.333

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacavpp aaadslmc aaaemure

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-11157

Reference Citation

The crystal structure and related material properties of SmMgGa were obtained from the Materials Project database (MP-ID: mp-11157, 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_SmMgGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.36408804
_cell_length_b   7.36408984
_cell_length_c   4.49721481
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000444
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmMgGa
_chemical_formula_sum   'Sm3 Mg3 Ga3'
_cell_volume   211.20893879
_cell_formula_units_Z   3
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  1.00000000  0.57612530  0.00000000  1.0
  Sm  Sm1  1  0.42387470  0.42387470  0.00000000  1.0
  Sm  Sm2  1  0.57612530  0.00000000  -0.00000000  1.0
  Mg  Mg3  1  1.00000000  0.24340813  0.50000000  1.0
  Mg  Mg4  1  0.75659187  0.75659187  0.50000000  1.0
  Mg  Mg5  1  0.24340813  0.00000000  0.50000000  1.0
  Ga  Ga6  1  0.33333300  0.66666700  0.50000000  1.0
  Ga  Ga7  1  0.66666700  0.33333300  0.50000000  1.0
  Ga  Ga8  1  -0.00000000  -0.00000000  0.00000000  1.0

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