SmMg3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-972494 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

SmMg3

MP-ID

mp-972494

Elements

Sites

Density

3.6160

g/cm³

Volume

205.07

Å³

Cell a

6.7604

Cell b

6.7604

Cell c

5.1810

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

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
15.13	5.8547	37.6	(1,0,-1,0)
22.92	3.8800	100.0	(1,0,-1,1)
26.37	3.3802	30.7	(1,1,-2,0)
26.37	3.3802	15.4	(2,-1,-1,0)
30.54	2.9274	26.7	(2,0,-2,0)
34.63	2.5905	25.5	(0,0,0,2)
35.21	2.5487	72.8	(2,-2,0,1)
35.21	2.5487	36.4	(2,0,-2,1)
37.98	2.3690	8.0	(1,0,-1,2)
40.78	2.2129	2.9	(2,-3,1,0)
40.78	2.2129	5.8	(3,-1,-2,0)
44.04	2.0561	23.5	(2,-1,-1,2)
44.52	2.0350	16.0	(2,-3,1,1)
44.52	2.0350	16.0	(3,-1,-2,1)
46.54	1.9516	6.6	(3,-3,0,0)
46.54	1.9516	3.3	(3,0,-3,0)
46.83	1.9400	10.8	(2,-2,0,2)
46.83	1.9400	5.4	(2,0,-2,2)
54.28	1.6901	6.9	(2,-4,2,0)
54.28	1.6901	6.9	(2,2,-4,0)
54.28	1.6901	6.9	(4,-2,-2,0)
54.54	1.6826	2.5	(2,-3,1,2)
54.54	1.6826	5.0	(3,-1,-2,2)
55.47	1.6565	9.2	(1,0,-1,3)

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Energy Properties

Formation Energy/atom

-0.05176

eV/atom

Energy/atom

-2.45426

eV/atom

Energy above Hull

0.0310

eV/atom

Uncorrected Energy

-10.6503

eV/atom

Volume/atom

25.63

Å³

c/a Ratio

0.7664

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

38.754

GPa

G_VRH

17.395

GPa

Young's Modulus E

45.393

GPa

Poisson Ratio ν

0.305

Pugh Ratio K/G

2.228

Vickers Hardness Est.

1.165

GPa

Ductility

Brittle

Anisotropy

0.909

Lame λ

27.157

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.786

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.9090

Homogeneous Poisson ν

0.3050

Debye Temperature

359.3

Sound Velocity

2,451.4

m/s

Homogeneity

0.3050

Related Tasks

Related computation task IDs (2)

aaacdite aaaemrmp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-972494

Reference Citation

The crystal structure and related material properties of SmMg3 were obtained from the Materials Project database (MP-ID: mp-972494, 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_SmMg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.76044027
_cell_length_b   6.76044176
_cell_length_c   5.18102968
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000300
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmMg3
_chemical_formula_sum   'Sm2 Mg6'
_cell_volume   205.06746119
_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  0.66666800  0.33333300  0.25000100  1.0
  Sm  Sm1  1  0.33333300  0.66666600  0.75000000  1.0
  Mg  Mg2  1  0.16149351  0.32298501  0.25000100  1.0
  Mg  Mg3  1  0.16149351  0.83850649  0.25000100  1.0
  Mg  Mg4  1  0.67701399  0.83850649  0.25000100  1.0
  Mg  Mg5  1  0.32298501  0.16149251  0.75000000  1.0
  Mg  Mg6  1  0.83850749  0.16149251  0.75000000  1.0
  Mg  Mg7  1  0.83850749  0.67701499  0.75000000  1.0

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