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SmAgO2

Elasticity Data ELA

MP-ID: mp-753226 · Space group: R-3m (#166)

Basic Information

Formula
SmAgO2
MP-ID
mp-753226
Elements
3
Sites
4
Density
6.7932
g/cm³
Volume
70.94
ų
Cell a
3.6337
Å
Cell b
6.5492
Å
Cell c
3.6337
Å
α Angle
106.11
°
β Angle
60.00
°
γ Angle
106.11
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
Yes
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
14.28 6.2040 11.9 (0,1,0)
28.78 3.1020 45.6 (0,2,0)
29.97 2.9811 100.0 (1,0,1)
29.97 2.9811 50.0 (0,1,-1)
34.40 2.6067 76.7 (1,1,0)
37.42 2.4032 5.3 (1,1,1)
48.67 1.8708 42.9 (1,-3,0)
50.21 1.8169 41.1 (2,-1,1)
52.48 1.7436 2.5 (2,-2,1)
57.53 1.6020 25.8 (1,3,0)
58.91 1.5678 36.4 (2,-3,1)
59.59 1.5514 13.6 (2,-2,2)
59.59 1.5514 6.8 (0,0,2)
59.61 1.5510 6.0 (0,4,0)
62.29 1.4905 14.1 (2,0,2)
64.27 1.4493 1.0 (2,-3,2)
72.53 1.3034 12.4 (2,2,0)
78.03 1.2246 7.4 (1,-5,0)
79.82 1.2016 6.4 (2,2,2)
79.82 1.2016 3.2 (0,4,-2)
81.60 1.1798 5.5 (3,-1,2)
81.60 1.1798 10.9 (2,-1,3)
81.62 1.1796 9.8 (2,3,1)
81.62 1.1796 4.9 (1,-5,2)
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Energy Properties

Formation Energy/atom
-2.53988
eV/atom
Energy/atom
-6.90424
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.1624
eV/atom
Volume/atom
17.74
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
2.529
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
100.303
GPa
GVRH
24.628
GPa
Young's Modulus E
68.294
GPa
Poisson Ratio ν
0.387
Pugh Ratio K/G
4.073
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
5.332
Lame λ
83.884
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
5.3320
Homogeneous Poisson ν
0.3870
Debye Temperature
341.5
K
Sound Velocity
2,151.4
m/s
Homogeneity
0.3870

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-753226
Reference Citation

The crystal structure and related material properties of SmAgO2 were obtained from the Materials Project database (MP-ID: mp-753226, 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_SmAgO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.63372971
_cell_length_b   6.54914665
_cell_length_c   3.63372959
_cell_angle_alpha   106.10628500
_cell_angle_beta   59.99999883
_cell_angle_gamma   106.10628785
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmAgO2
_chemical_formula_sum   'Sm1 Ag1 O2'
_cell_volume   70.94303482
_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  0.50000000  0.50000000  0.50000000  1.0
  Ag  Ag1  1  -0.00000000  -0.00000000  -0.00000000  1.0
  O  O2  1  0.11000714  0.33002043  0.11000714  1.0
  O  O3  1  0.88999286  0.66997957  0.88999286  1.0
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