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Na2UO3

High-Entropy Materials HEA

MP-ID: mp-1173743 · Space group: P1 (#1)

Basic Information

Formula
Na2UO3
MP-ID
mp-1173743
Elements
3
Sites
6
Density
4.6649
g/cm³
Volume
118.18
ų
Cell a
3.6817
Å
Cell b
5.7918
Å
Cell c
6.5410
Å
α Angle
118.93
°
β Angle
102.14
°
γ Angle
91.00
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.99 5.5431 84.9 (0,0,1)
16.91 5.2420 59.5 (0,1,-1)
17.67 5.0196 100.0 (0,1,0)
24.98 3.5644 29.6 (1,0,0)
26.13 3.4108 31.6 (1,0,-1)
27.96 3.1913 36.3 (0,1,-2)
28.63 3.1184 35.8 (1,-1,0)
28.98 3.0806 33.9 (1,1,-1)
29.36 3.0419 34.2 (0,1,1)
30.93 2.8914 21.4 (0,2,-1)
31.61 2.8303 11.8 (1,-1,1)
32.30 2.7716 12.1 (0,0,2)
32.78 2.7321 19.0 (1,1,0)
33.10 2.7061 22.3 (1,0,1)
33.76 2.6549 7.4 (1,1,-2)
34.21 2.6210 16.7 (0,2,-2)
34.25 2.6178 15.8 (1,-1,-1)
35.72 2.5134 16.9 (1,0,-2)
35.78 2.5098 9.4 (0,2,0)
39.54 2.2793 5.2 (1,-2,1)
40.77 2.2132 9.3 (1,2,-1)
40.84 2.2096 5.0 (1,2,-2)
41.00 2.2015 11.9 (1,-2,0)
41.57 2.1722 5.6 (1,-1,2)
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Energy Properties

Formation Energy/atom
-2.52009
eV/atom
Energy/atom
-7.32322
eV/atom
Energy above Hull
0.2384
eV/atom
Uncorrected Energy
-6.9797
eV/atom
Volume/atom
19.70
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.1768
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.009960
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
1.0114
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4088
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
50.572%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1895
smaller = more stable mixing
VEC
2.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1173743
Reference Citation

The crystal structure and related material properties of Na2UO3 were obtained from the Materials Project database (MP-ID: mp-1173743, 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_Na2UO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68171964
_cell_length_b   5.79176466
_cell_length_c   6.54101917
_cell_angle_alpha   118.92969045
_cell_angle_beta   102.13694918
_cell_angle_gamma   90.99986825
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2UO3
_chemical_formula_sum   'Na2 U1 O3'
_cell_volume   118.18200611
_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  0.42665700  0.26397400  0.63297900  1.0
  Na  Na1  1  0.69792300  0.72628800  0.34286300  1.0
  U  U2  1  0.06706100  0.94249900  0.95143400  1.0
  O  O3  1  0.17176900  0.89036600  0.23293400  1.0
  O  O4  1  0.50689000  0.71944800  0.79260200  1.0
  O  O5  1  0.96920000  0.09852400  0.74078800  1.0
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