Navigation

HEAS Data Platform · Materials Science Database

NaCeO2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-755581 · Space group: R-3m (#166)

Basic Information

Formula
NaCeO2
MP-ID
mp-755581
Elements
3
Sites
4
Density
5.2111
g/cm³
Volume
62.17
ų
Cell a
5.9802
Å
Cell b
5.9802
Å
Cell c
5.9802
Å
α Angle
34.80
°
β Angle
34.80
°
γ Angle
34.80
°
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
15.79 5.6125 98.0 (1,1,1)
29.32 3.0462 56.7 (1,0,0)
30.76 2.9068 66.8 (1,1,0)
31.89 2.8062 21.1 (2,2,2)
36.00 2.4947 100.0 (2,1,1)
39.53 2.2797 14.7 (2,1,2)
39.53 2.2797 7.3 (2,2,1)
47.88 1.8998 19.2 (3,2,2)
48.67 1.8708 3.6 (3,3,3)
51.08 1.7882 11.7 (1,-1,0)
51.08 1.7882 23.5 (1,0,-1)
52.57 1.7408 20.6 (3,2,3)
52.57 1.7408 10.3 (3,3,2)
53.80 1.7038 8.0 (2,0,1)
53.80 1.7038 16.1 (2,1,0)
59.99 1.5421 5.2 (1,-1,1)
59.99 1.5421 2.6 (1,1,-1)
60.82 1.5231 7.0 (2,0,0)
60.82 1.5231 3.5 (0,0,2)
61.49 1.5081 13.9 (3,1,2)
61.49 1.5081 6.9 (3,2,1)
62.82 1.4793 10.3 (4,3,3)
64.07 1.4534 11.2 (2,0,2)
64.07 1.4534 5.6 (2,2,0)
Get direct link

Energy Properties

Formation Energy/atom
-2.94220
eV/atom
Energy/atom
-7.23585
eV/atom
Energy above Hull
0.0728
eV/atom
Uncorrected Energy
-6.8924
eV/atom
Volume/atom
15.54
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.0011
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.016100
μB/ų

Elastic Properties

KVRH
64.896
GPa
GVRH
36.388
GPa
Young's Modulus E
91.974
GPa
Poisson Ratio ν
0.264
Pugh Ratio K/G
1.783
Vickers Hardness Est.
5.322
GPa
Ductility
Brittle
Anisotropy
1.242
Lame λ
40.637
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

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
1.2248
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
51.121%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.2094
smaller = more stable mixing
VEC
3.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.732
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
0.420
Family
O-rich Multi-Component
Matrix Element
O · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.2420
Homogeneous Poisson ν
0.2640
Debye Temperature
372.0
K
Sound Velocity
2,938.5
m/s
Homogeneity
0.2640

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-755581
Reference Citation

The crystal structure and related material properties of NaCeO2 were obtained from the Materials Project database (MP-ID: mp-755581, 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_NaCeO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98024453
_cell_length_b   5.98024453
_cell_length_c   5.98024459
_cell_angle_alpha   34.79778269
_cell_angle_beta   34.79778269
_cell_angle_gamma   34.79778987
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCeO2
_chemical_formula_sum   'Na1 Ce1 O2'
_cell_volume   62.17111857
_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
  Ce  Ce1  1  0.50000000  0.50000000  0.50000000  1.0
  O  O2  1  0.76038100  0.76038100  0.76038100  1.0
  O  O3  1  0.23961900  0.23961900  0.23961900  1.0
Get direct link