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NaSmO2

Elasticity Data ELA

MP-ID: mp-756034 · Space group: R-3m (#166)

Basic Information

Formula
NaSmO2
MP-ID
mp-756034
Elements
3
Sites
4
Density
5.6174
g/cm³
Volume
60.70
ų
Cell a
5.9738
Å
Cell b
5.9738
Å
Cell c
5.9738
Å
α Angle
34.40
°
β Angle
34.40
°
γ Angle
34.40
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.78 5.6147 100.0 (1,1,1)
29.67 3.0106 55.9 (1,0,0)
31.10 2.8760 65.1 (1,1,0)
31.88 2.8074 21.3 (2,2,2)
36.29 2.4754 92.8 (2,1,1)
39.80 2.2650 21.9 (2,2,1)
48.11 1.8915 19.5 (3,2,2)
48.65 1.8716 3.7 (3,3,3)
51.75 1.7666 32.4 (1,0,-1)
52.78 1.7345 9.7 (3,3,2)
52.78 1.7345 19.3 (3,2,3)
54.45 1.6852 16.0 (2,1,0)
54.45 1.6852 8.0 (1,0,2)
60.79 1.5237 7.6 (1,1,-1)
61.61 1.5053 6.7 (2,0,0)
61.61 1.5053 3.4 (0,0,2)
62.07 1.4952 13.6 (3,2,1)
62.07 1.4952 6.8 (2,1,3)
62.99 1.4756 10.4 (4,3,3)
64.84 1.4380 15.5 (2,2,0)
66.63 1.4037 4.4 (4,4,4)
67.20 1.3930 3.4 (3,1,1)
67.20 1.3930 1.7 (1,1,3)
68.52 1.3694 7.2 (4,4,3)
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Energy Properties

Formation Energy/atom
-3.02032
eV/atom
Energy/atom
-7.00937
eV/atom
Energy above Hull
0.0250
eV/atom
Uncorrected Energy
-6.6659
eV/atom
Volume/atom
15.18
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
4.056
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
74.437
GPa
GVRH
40.862
GPa
Young's Modulus E
103.625
GPa
Poisson Ratio ν
0.268
Pugh Ratio K/G
1.822
Vickers Hardness Est.
5.688
GPa
Ductility
Brittle
Anisotropy
1.808
Lame λ
47.196
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.8080
Homogeneous Poisson ν
0.2680
Debye Temperature
748.5
K
Sound Velocity
3,000.7
m/s
Homogeneity
0.2680

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-756034
Reference Citation

The crystal structure and related material properties of NaSmO2 were obtained from the Materials Project database (MP-ID: mp-756034, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_NaSmO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97379101
_cell_length_b   5.97379101
_cell_length_c   5.97379069
_cell_angle_alpha   34.40254655
_cell_angle_beta   34.40254655
_cell_angle_gamma   34.40254842
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSmO2
_chemical_formula_sum   'Na1 Sm1 O2'
_cell_volume   60.70243763
_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
  Na  Na0  1  0.00000000  0.00000000  0.00000000  1.0
  Sm  Sm1  1  0.50000000  0.50000000  0.50000000  1.0
  O  O2  1  0.76186900  0.76186900  0.76186900  1.0
  O  O3  1  0.23813100  0.23813100  0.23813100  1.0
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