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NaAlO2

Elasticity Data ELA

MP-ID: mp-7748 · Space group: R-3m (#166)

Basic Information

Formula
NaAlO2
MP-ID
mp-7748
Elements
3
Sites
4
Density
3.4852
g/cm³
Volume
39.05
ų
Cell a
2.8998
Å
Cell b
2.8998
Å
Cell c
5.6181
Å
α Angle
75.04
°
β Angle
75.04
°
γ Angle
60.00
°
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 22)
2θd (Å)Ihkl
16.53 5.3628 29.0 (0,0,1)
33.42 2.6814 12.0 (0,0,2)
37.52 2.3972 13.6 (1,1,0)
42.43 2.1302 100.0 (1,0,-1)
42.43 2.1302 50.0 (1,1,2)
45.84 1.9797 3.1 (1,0,2)
45.84 1.9797 1.6 (1,1,-1)
51.09 1.7876 2.6 (0,0,3)
54.09 1.6955 5.0 (1,0,-2)
54.09 1.6955 2.5 (1,1,3)
58.83 1.5698 37.5 (1,0,3)
64.24 1.4499 39.8 (1,-1,0)
66.84 1.3997 2.4 (1,-1,1)
69.37 1.3547 9.9 (1,0,-3)
70.20 1.3407 4.4 (0,0,4)
74.38 1.2754 9.1 (2,1,-1)
75.17 1.2639 2.4 (1,0,4)
75.17 1.2639 1.2 (1,1,-3)
76.83 1.2407 1.8 (2,0,0)
80.06 1.1986 17.3 (2,2,0)
86.41 1.1261 1.3 (1,-1,3)
88.79 1.1019 1.1 (2,0,3)
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Energy Properties

Formation Energy/atom
-2.86414
eV/atom
Energy/atom
-6.60995
eV/atom
Energy above Hull
0.0650
eV/atom
Uncorrected Energy
-6.2665
eV/atom
Volume/atom
9.76
ų
c/a Ratio
1.9374

Electronic Properties

Metallic
Non-metal
Band Gap
4.729
eV
Direct Gap
No
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
133.356
GPa
GVRH
87.199
GPa
Young's Modulus E
214.783
GPa
Poisson Ratio ν
0.232
Pugh Ratio K/G
1.529
Vickers Hardness Est.
13.610
GPa
Ductility
Ductile
Anisotropy
0.481
Lame λ
75.223
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
0.4810
Homogeneous Poisson ν
0.2320
Debye Temperature
910.1
K
Sound Velocity
5,541.3
m/s
Homogeneity
0.2320

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-7748
Reference Citation

The crystal structure and related material properties of NaAlO2 were obtained from the Materials Project database (MP-ID: mp-7748, 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_NaAlO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89984380
_cell_length_b   2.89984380
_cell_length_c   5.61809322
_cell_angle_alpha   75.04378762
_cell_angle_beta   75.04378762
_cell_angle_gamma   60.00000456
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaAlO2
_chemical_formula_sum   'Na1 Al1 O2'
_cell_volume   39.05474907
_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
  Al  Al1  1  0.50000000  0.50000000  0.50000000  1.0
  O  O2  1  0.77049200  0.77049200  0.68852400  1.0
  O  O3  1  0.22950800  0.22950800  0.31147600  1.0
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