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NaO3

Elasticity Data ELA

MP-ID: mp-22464 · Space group: Imm2 (#44)

Basic Information

Formula
NaO3
MP-ID
mp-22464
Elements
2
Sites
4
Density
2.1174
g/cm³
Volume
55.67
ų
Cell a
4.3166
Å
Cell b
4.3166
Å
Cell c
4.3166
Å
α Angle
130.12
°
β Angle
103.05
°
γ Angle
97.46
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
29.12 3.0671 31.6 (1,0,-1)
29.65 3.0134 100.0 (1,-1,0)
31.42 2.8473 52.8 (1,1,-1)
33.36 2.6856 1.9 (1,-1,1)
43.74 2.0696 44.2 (2,0,-1)
44.86 2.0205 32.0 (2,-1,0)
46.48 1.9537 22.9 (0,2,-2)
50.12 1.8201 20.5 (1,-1,-1)
51.03 1.7898 1.6 (1,2,-2)
53.66 1.7080 5.6 (1,-2,2)
54.52 1.6831 6.4 (2,1,-2)
57.35 1.6066 2.2 (2,-2,1)
60.36 1.5336 11.1 (2,0,-2)
65.44 1.4262 5.2 (1,2,-3)
66.87 1.3992 10.3 (1,-3,2)
70.07 1.3428 3.8 (2,-2,2)
70.74 1.3317 9.4 (3,-1,-1)
72.58 1.3025 1.1 (0,3,-3)
73.58 1.2872 4.1 (2,2,-3)
74.33 1.2761 1.0 (3,0,-2)
75.60 1.2579 7.3 (1,3,-3)
76.48 1.2455 3.1 (3,-2,0)
78.80 1.2145 3.1 (1,-3,3)
81.29 1.1836 3.1 (2,-2,-1)
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Energy Properties

Formation Energy/atom
-0.59598
eV/atom
Energy/atom
-4.64238
eV/atom
Energy above Hull
0.0848
eV/atom
Uncorrected Energy
-4.6424
eV/atom
Volume/atom
13.92
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.606
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.0003
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.017970
μB/ų

Elastic Properties

KVRH
23.841
GPa
GVRH
12.571
GPa
Young's Modulus E
32.075
GPa
Poisson Ratio ν
0.276
Pugh Ratio K/G
1.897
Vickers Hardness Est.
1.159
GPa
Ductility
Brittle
Anisotropy
0.879
Lame λ
15.460
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
0.8790
Homogeneous Poisson ν
0.2760
Debye Temperature
488.9
K
Sound Velocity
2,713.5
m/s
Homogeneity
0.2760

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-22464
Reference Citation

The crystal structure and related material properties of NaO3 were obtained from the Materials Project database (MP-ID: mp-22464, 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_NaO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31656199
_cell_length_b   4.31656199
_cell_length_c   4.31656199
_cell_angle_alpha   130.12205370
_cell_angle_beta   103.05039856
_cell_angle_gamma   97.45652989
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaO3
_chemical_formula_sum   'Na1 O3'
_cell_volume   55.67230344
_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  0.48255300  0.48255300  0.00000000  1.0
  O  O1  1  0.87965400  0.09148200  0.78817200  1.0
  O  O2  1  0.95888300  0.95888300  0.00000000  1.0
  O  O3  1  0.30331000  0.09148200  0.21182800  1.0
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