Sm3I

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-978798 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Sm3I

MP-ID

mp-978798

Elements

Sites

Density

7.4782

g/cm³

Volume

128.34

Å³

Cell a

6.4225

Cell b

6.4225

Cell c

6.4225

α Angle

135.49

β Angle

135.49

γ Angle

64.76

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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 14)

2θ	d (Å)	I	hkl
30.78	2.9048	100.0	(2,0,-1)
33.03	2.7119	20.7	(2,2,-2)
36.96	2.4322	30.6	(1,-1,1)
50.40	1.8107	25.2	(3,1,-3)
53.26	1.7198	10.7	(2,-2,0)
57.60	1.6003	16.9	(3,3,-4)
62.79	1.4799	26.0	(3,-1,-2)
64.12	1.4524	12.2	(4,0,-2)
69.30	1.3559	2.4	(4,4,-4)
78.68	1.2161	3.4	(2,-2,2)
81.22	1.1843	6.3	(5,3,-5)
82.30	1.1716	12.2	(5,1,-4)
86.82	1.1218	5.4	(4,-2,-1)
88.01	1.1096	5.3	(4,0,-4)

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Energy Properties

Formation Energy/atom

-0.19346

eV/atom

Energy/atom

-4.11340

eV/atom

Energy above Hull

0.3664

eV/atom

Uncorrected Energy

-4.0187

eV/atom

Volume/atom

32.09

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1545

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001200

μB/Å³

Elastic Properties

K_VRH

32.856

GPa

G_VRH

7.791

GPa

Young's Modulus E

21.661

GPa

Poisson Ratio ν

0.390

Pugh Ratio K/G

4.217

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

23.226

Lame λ

27.662

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sm · 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

0.441

Family

Binary Alloy

Matrix Element

Sm · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

23.2260

Homogeneous Poisson ν

0.3900

Homogeneity

0.3900

Related Tasks

Related computation task IDs (5)

aaadoqnw aaadtopw aaaefzky aaaesoqa aaafbnyp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-978798

Reference Citation

The crystal structure and related material properties of Sm3I were obtained from the Materials Project database (MP-ID: mp-978798, 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_Sm3I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42250500
_cell_length_b   6.42250500
_cell_length_c   6.42250500
_cell_angle_alpha   135.49328437
_cell_angle_beta   135.49328437
_cell_angle_gamma   64.76470597
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm3I
_chemical_formula_sum   'Sm3 I1'
_cell_volume   128.34132628
_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  0.75000000  0.25000000  0.50000000  1.0
  Sm  Sm1  1  0.25000000  0.75000000  0.50000000  1.0
  Sm  Sm2  1  0.50000000  0.50000000  0.00000000  1.0
  I  I3  1  0.00000000  0.00000000  0.00000000  1.0

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