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NaLaO2

Elasticity Data ELA

MP-ID: mp-754777 · Space group: R-3m (#166)

Basic Information

Formula
NaLaO2
MP-ID
mp-754777
Elements
3
Sites
4
Density
4.8845
g/cm³
Volume
65.92
ų
Cell a
6.0036
Å
Cell b
6.0036
Å
Cell c
6.0036
Å
α Angle
35.71
°
β Angle
35.71
°
γ Angle
35.71
°
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 92.6 (1,1,1)
28.49 3.1329 56.5 (1,0,0)
29.96 2.9820 66.8 (1,1,0)
31.88 2.8073 19.9 (2,2,2)
35.31 2.5421 100.0 (2,1,1)
38.89 2.3158 20.9 (2,2,1)
47.33 1.9207 12.6 (3,2,2)
47.33 1.9207 6.3 (2,2,3)
48.65 1.8716 3.3 (3,3,3)
49.51 1.8409 12.3 (1,-1,0)
49.51 1.8409 24.5 (1,0,-1)
52.05 1.7570 29.9 (3,3,2)
52.30 1.7493 24.7 (2,1,0)
58.12 1.5872 7.9 (1,1,-1)
58.96 1.5665 10.7 (2,0,0)
60.10 1.5395 20.9 (3,2,1)
62.27 1.4910 11.6 (2,0,2)
62.27 1.4910 5.8 (2,2,0)
62.35 1.4894 9.9 (4,3,3)
64.68 1.4411 3.4 (3,1,1)
64.68 1.4411 1.7 (1,1,3)
66.63 1.4037 4.3 (4,4,4)
67.90 1.3804 6.8 (4,4,3)
70.91 1.3291 3.7 (3,1,3)
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Energy Properties

Formation Energy/atom
-2.99158
eV/atom
Energy/atom
-7.03500
eV/atom
Energy above Hull
0.0442
eV/atom
Uncorrected Energy
-6.6915
eV/atom
Volume/atom
16.48
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
3.920
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
63.943
GPa
GVRH
32.067
GPa
Young's Modulus E
82.423
GPa
Poisson Ratio ν
0.285
Pugh Ratio K/G
1.994
Vickers Hardness Est.
3.782
GPa
Ductility
Brittle
Anisotropy
2.169
Lame λ
42.565
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
2.1690
Homogeneous Poisson ν
0.2850
Debye Temperature
354.8
K
Sound Velocity
2,856.6
m/s
Homogeneity
0.2850

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-754777
Reference Citation

The crystal structure and related material properties of NaLaO2 were obtained from the Materials Project database (MP-ID: mp-754777, 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_NaLaO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.00360623
_cell_length_b   6.00360623
_cell_length_c   6.00360620
_cell_angle_alpha   35.71339515
_cell_angle_beta   35.71339515
_cell_angle_gamma   35.71339782
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLaO2
_chemical_formula_sum   'Na1 La1 O2'
_cell_volume   65.91584988
_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
  La  La1  1  0.50000000  0.50000000  0.50000000  1.0
  O  O2  1  0.23870600  0.23870600  0.23870600  1.0
  O  O3  1  0.76129400  0.76129400  0.76129400  1.0
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