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SmO3

Elasticity Data ELA

MP-ID: mp-1025421 · Space group: P6_3/m (#176)

Materials Project API

Basic Information

Formula
SmO3
MP-ID
mp-1025421
Elements
2
Sites
8
Density
4.7894
g/cm³
Volume
137.55
ų
Cell a
3.5200
Å
Cell b
6.7172
Å
Cell c
6.7172
Å
α Angle
120.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P6_3/m
Point Group
6/m
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 24)
2θd (Å)Ihkl
15.23 5.8173 100.0 (0,1,-1,-1)
26.54 3.3586 60.3 (0,2,-2,-1)
29.66 3.0116 74.5 (1,1,-2,-1)
30.74 2.9086 6.5 (0,2,-2,-2)
36.99 2.4299 3.0 (1,2,-3,-1)
40.22 2.2422 14.6 (1,2,-3,-2)
40.22 2.2422 29.2 (1,2,-3,0)
41.05 2.1987 4.4 (0,3,-3,-2)
41.05 2.1987 8.7 (0,3,-3,-1)
46.85 1.9391 6.8 (0,3,-3,-3)
46.85 1.9391 13.6 (0,3,-3,0)
48.84 1.8648 55.8 (1,3,-4,-2)
51.96 1.7600 6.9 (2,0,-2,0)
54.47 1.6846 6.9 (2,1,-3,-1)
54.65 1.6793 6.5 (0,4,-4,-2)
54.65 1.6793 3.3 (0,2,-2,2)
57.09 1.6134 2.1 (0,4,-4,-3)
57.09 1.6134 4.1 (0,4,-4,-1)
59.28 1.5589 13.8 (2,2,-4,-1)
61.59 1.5058 2.2 (2,2,-4,-2)
63.42 1.4667 6.0 (1,4,-5,-3)
63.42 1.4667 12.1 (1,4,-5,-1)
64.02 1.4543 1.6 (0,4,-4,0)
68.26 1.3740 3.8 (2,3,-5,-2)
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Energy Properties

Formation Energy/atom
-1.98605
eV/atom
Energy/atom
-6.87667
eV/atom
Energy above Hull
0.4277
eV/atom
Uncorrected Energy
-6.3614
eV/atom
Volume/atom
17.19
ų
c/a Ratio
1.9083

Electronic Properties

Metallic
Non-metal
Band Gap
0.154
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
6.0010
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.043630
μB/ų

Elastic Properties

KVRH
67.594
GPa
GVRH
23.832
GPa
Young's Modulus E
63.977
GPa
Poisson Ratio ν
0.342
Pugh Ratio K/G
2.836
Vickers Hardness Est.
0.775
GPa
Ductility
Brittle
Anisotropy
1.171
Lame λ
51.706
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.750
Element Family
Metalloid-Nonmetal
Solute Fraction
0.250
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.1710
Homogeneous Poisson ν
0.3420
Homogeneity
0.3420

Related Tasks

Related computation task IDs (5)
aaadmoth aaadrdpr aaaeunci aaaezume aaafxgve

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1025421
Reference Citation

The crystal structure and related material properties of SmO3 were obtained from the Materials Project database (MP-ID: mp-1025421, 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_SmO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51995000
_cell_length_b   6.71720906
_cell_length_c   6.71720906
_cell_angle_alpha   120.00001049
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmO3
_chemical_formula_sum   'Sm2 O6'
_cell_volume   137.54500108
_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  0.25000000  0.33333300  0.66666700  1.0
  Sm  Sm1  1  0.75000000  0.66666700  0.33333300  1.0
  O  O2  1  0.25000000  0.94222100  0.57040400  1.0
  O  O3  1  0.75000000  0.05777900  0.42959600  1.0
  O  O4  1  0.25000000  0.62818300  0.05777900  1.0
  O  O5  1  0.75000000  0.37181700  0.94222100  1.0
  O  O6  1  0.25000000  0.42959600  0.37181700  1.0
  O  O7  1  0.75000000  0.57040400  0.62818300  1.0
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