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HEAS Data Platform · Materials Science Database

Sm2AlNO3

Elasticity Data ELA

MP-ID: mp-1025276 · Space group: I4mm (#107)

Materials Project API

Basic Information

Formula
Sm2AlNO3
MP-ID
mp-1025276
Elements
4
Sites
7
Density
7.6229
g/cm³
Volume
84.89
ų
Cell a
6.7428
Å
Cell b
6.7428
Å
Cell c
6.7428
Å
α Angle
148.19
°
β Angle
148.19
°
γ Angle
45.60
°
Space Group
I4mm
Point Group
4mm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-

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
14.25 6.2158 1.5 (1,1,-1)
25.14 3.5424 51.4 (1,0,-1)
28.72 3.1079 22.0 (2,2,-2)
32.46 2.7581 100.0 (2,1,-2)
34.32 2.6132 61.7 (1,-1,0)
37.33 2.4090 8.5 (2,0,-1)
43.69 2.0719 12.4 (3,3,-3)
43.89 2.0629 4.8 (3,2,-3)
45.34 2.0001 42.4 (3,1,-2)
49.32 1.8478 30.9 (1,-1,1)
56.14 1.6383 12.2 (2,-1,-1)
56.70 1.6235 14.5 (4,2,-3)
57.58 1.6007 18.4 (4,3,-4)
58.07 1.5883 12.8 (3,1,-3)
59.49 1.5540 2.4 (4,4,-4)
60.29 1.5351 35.8 (3,0,-2)
67.98 1.3791 12.2 (4,2,-4)
68.13 1.3764 2.4 (4,1,-3)
70.51 1.3356 3.4 (5,3,-4)
72.32 1.3066 9.3 (2,-2,0)
73.14 1.2939 1.4 (5,4,-5)
76.65 1.2432 1.8 (5,5,-5)
77.94 1.2259 2.4 (2,-1,-2)
79.17 1.2099 14.8 (5,2,-4)
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Energy Properties

Formation Energy/atom
-3.06576
eV/atom
Energy/atom
-8.26075
eV/atom
Energy above Hull
0.1452
eV/atom
Uncorrected Energy
-7.9663
eV/atom
Volume/atom
12.13
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
1.262
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
177.684
GPa
GVRH
110.244
GPa
Young's Modulus E
274.053
GPa
Poisson Ratio ν
0.243
Pugh Ratio K/G
1.612
Vickers Hardness Est.
14.917
GPa
Ductility
Ductile
Anisotropy
0.188
Lame λ
104.188
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.429
Element Family
Metalloid-Nonmetal
Solute Fraction
0.571
Interstitial Fraction
0.143

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1880
Homogeneous Poisson ν
0.2430
Debye Temperature
1,157.7
K
Sound Velocity
4,218.5
m/s
Homogeneity
0.2430

Related Tasks

Related computation task IDs (6)
aaaclmhm aaadoman aaadutzi aaadyiib aaaepbvw aaafbogg

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1025276
Reference Citation

The crystal structure and related material properties of Sm2AlNO3 were obtained from the Materials Project database (MP-ID: mp-1025276, 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_Sm2AlNO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74276996
_cell_length_b   6.74276996
_cell_length_c   6.74276996
_cell_angle_alpha   148.19021007
_cell_angle_beta   148.19021007
_cell_angle_gamma   45.60465563
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm2AlNO3
_chemical_formula_sum   'Sm2 Al1 N1 O3'
_cell_volume   84.89192041
_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  0.51849800  0.51849800  0.00000000  1.0
  Sm  Sm1  1  0.80815200  0.80815200  0.00000000  1.0
  Al  Al2  1  0.15694700  0.15694700  0.00000000  1.0
  N  N3  1  0.99563100  0.99563100  0.00000000  1.0
  O  O4  1  0.67084200  0.17084200  0.50000000  1.0
  O  O5  1  0.17084200  0.67084200  0.50000000  1.0
  O  O6  1  0.33178900  0.33178900  0.00000000  1.0
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