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NaYbO2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-752924 · Space group: R-3m (#166)

Basic Information

Formula
NaYbO2
MP-ID
mp-752924
Elements
3
Sites
4
Density
7.3100
g/cm³
Volume
51.80
ų
Cell a
5.7765
Å
Cell b
5.7765
Å
Cell c
5.7765
Å
α Angle
33.32
°
β Angle
33.32
°
γ Angle
33.32
°
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
16.26 5.4507 100.0 (1,1,1)
31.67 2.8256 51.4 (1,0,0)
32.86 2.7253 20.8 (2,2,2)
33.09 2.7070 19.6 (1,1,0)
33.09 2.7070 39.1 (1,0,1)
38.33 2.3483 25.6 (1,1,2)
38.33 2.3483 51.3 (2,1,1)
41.89 2.1566 21.1 (2,2,1)
50.21 1.8169 3.8 (3,3,3)
50.38 1.8114 18.4 (3,2,2)
55.18 1.6647 8.2 (3,3,2)
55.18 1.6647 16.4 (3,2,3)
55.48 1.6563 17.0 (1,0,-1)
55.48 1.6563 8.5 (1,-1,0)
58.22 1.5848 14.3 (2,1,0)
58.22 1.5848 7.2 (2,0,1)
65.30 1.4289 2.3 (1,1,-1)
65.30 1.4289 4.6 (1,-1,1)
65.73 1.4206 3.2 (3,3,4)
65.73 1.4206 6.5 (4,3,3)
66.00 1.4154 6.0 (2,1,3)
66.00 1.4154 6.0 (3,2,1)
66.00 1.4154 6.0 (3,1,2)
66.14 1.4128 2.9 (0,0,2)
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Energy Properties

Formation Energy/atom
-3.19141
eV/atom
Energy/atom
-16.20107
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.2011
eV/atom
Volume/atom
12.95
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
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

Elastic data not available

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

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
50.208%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.2140
smaller = more stable mixing
VEC
5.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.429
Family
O-rich Multi-Component
Matrix Element
O · 0.500

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-752924
Reference Citation

The crystal structure and related material properties of NaYbO2 were obtained from the Materials Project database (MP-ID: mp-752924, 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_NaYbO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77646963
_cell_length_b   5.77646963
_cell_length_c   5.77646988
_cell_angle_alpha   33.32488964
_cell_angle_beta   33.32488964
_cell_angle_gamma   33.32488328
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaYbO2
_chemical_formula_sum   'Na1 Yb1 O2'
_cell_volume   51.79881789
_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  0.50000000  0.50000000  0.50000000  1.0
  Yb  Yb1  1  0.00000000  0.00000000  0.00000000  1.0
  O  O2  1  0.26320614  0.26320614  0.26320614  1.0
  O  O3  1  0.73679386  0.73679386  0.73679386  1.0
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