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Sm3I

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-979293 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Sm3I
MP-ID
mp-979293
Elements
2
Sites
8
Density
7.8121
g/cm³
Volume
245.71
ų
Cell a
7.0224
Å
Cell b
7.0224
Å
Cell c
5.7534
Å
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
hP
Stability
No
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 17)
2θd (Å)Ihkl
29.37 3.0408 23.3 (2,0,-2,0)
31.09 2.8767 26.7 (0,0,0,2)
33.33 2.6884 100.0 (2,0,-2,1)
43.30 2.0897 16.1 (2,0,-2,2)
52.10 1.7556 18.8 (4,-2,-2,0)
56.75 1.6221 21.8 (2,0,-2,3)
60.94 1.5204 2.9 (4,0,-4,0)
61.92 1.4986 22.3 (4,-2,-2,2)
63.26 1.4699 5.2 (4,-4,0,1)
63.26 1.4699 10.4 (4,0,-4,1)
64.82 1.4384 3.2 (0,0,0,4)
69.99 1.3442 3.9 (4,0,-4,2)
72.73 1.3002 3.5 (2,0,-2,4)
80.64 1.1914 7.9 (4,0,-4,3)
84.25 1.1493 2.4 (6,-2,-4,0)
86.32 1.1271 13.6 (6,-2,-4,1)
87.72 1.1126 8.8 (4,-2,-2,4)
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Energy Properties

Formation Energy/atom
-0.18892
eV/atom
Energy/atom
-4.10886
eV/atom
Energy above Hull
0.3710
eV/atom
Uncorrected Energy
-4.0141
eV/atom
Volume/atom
30.71
ų
c/a Ratio
0.8193

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0064
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų

Elastic Properties

KVRH
32.870
GPa
GVRH
4.863
GPa
Young's Modulus E
13.903
GPa
Poisson Ratio ν
0.430
Pugh Ratio K/G
6.759
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
11.203
Lame λ
29.628
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
A
Score
0.441
Family
Binary Alloy
Matrix Element
Sm · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
11.2030
Homogeneous Poisson ν
0.4300
Homogeneity
0.4300

Related Tasks

Related computation task IDs (2)
aaadbeoe aaadvgnr

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-979293
Reference Citation

The crystal structure and related material properties of Sm3I were obtained from the Materials Project database (MP-ID: mp-979293, 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…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Sm3I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.02243019
_cell_length_b   7.02243019
_cell_length_c   5.75338100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000183
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm3I
_chemical_formula_sum   'Sm6 I2'
_cell_volume   245.71327479
_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  0.83418500  0.16581500  0.75000000  1.0
  Sm  Sm1  1  0.33163100  0.16581500  0.75000000  1.0
  Sm  Sm2  1  0.83418500  0.66836900  0.75000000  1.0
  Sm  Sm3  1  0.16581500  0.83418500  0.25000000  1.0
  Sm  Sm4  1  0.66836900  0.83418500  0.25000000  1.0
  Sm  Sm5  1  0.16581500  0.33163100  0.25000000  1.0
  I  I6  1  0.66666700  0.33333300  0.25000000  1.0
  I  I7  1  0.33333300  0.66666700  0.75000000  1.0
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