Na2Nb3O6
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-867955 · Space group: P-31c (#163)
Basic Information
Formula
Na2Nb3O6
MP-ID
mp-867955
Elements
3
Sites
44
Density
5.2346
g/cm³
Volume
533.82
ų
Cell a
5.1516
Å
Cell b
5.1516
Å
Cell c
23.2263
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-31c
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.26 | 5.8066 | 100.0 | (0,0,0,4) |
| 30.80 | 2.9033 | 15.3 | (0,0,0,8) |
| 34.83 | 2.5758 | 3.9 | (1,-2,1,0) |
| 34.83 | 2.5758 | 3.9 | (2,-1,-1,0) |
| 34.83 | 2.5758 | 3.9 | (1,1,-2,0) |
| 35.70 | 2.5147 | 5.7 | (1,-2,1,-2) |
| 35.70 | 2.5147 | 5.7 | (1,-2,1,2) |
| 35.70 | 2.5147 | 11.4 | (2,-1,-1,2) |
| 35.71 | 2.5147 | 5.7 | (1,1,-2,2) |
| 35.71 | 2.5147 | 5.7 | (1,1,-2,-2) |
| 38.22 | 2.3545 | 5.9 | (1,-2,1,-4) |
| 38.22 | 2.3545 | 11.8 | (2,-1,-1,-4) |
| 38.22 | 2.3545 | 5.9 | (2,-1,-1,4) |
| 38.22 | 2.3545 | 5.9 | (1,1,-2,4) |
| 38.22 | 2.3545 | 5.9 | (1,1,-2,-4) |
| 42.14 | 2.1445 | 8.9 | (1,-2,1,-6) |
| 42.14 | 2.1445 | 8.9 | (2,-1,-1,-6) |
| 42.14 | 2.1445 | 8.9 | (1,-2,1,6) |
| 42.14 | 2.1445 | 8.9 | (2,-1,-1,6) |
| 42.14 | 2.1444 | 8.9 | (1,1,-2,6) |
| 42.14 | 2.1444 | 8.9 | (1,1,-2,-6) |
| 46.94 | 1.9355 | 2.7 | (0,0,0,12) |
| 53.09 | 1.7249 | 5.6 | (1,-2,1,-10) |
| 53.09 | 1.7249 | 5.6 | (2,-1,-1,-10) |
Energy Properties
Formation Energy/atom
-2.65169
eV/atom
Energy/atom
-8.34943
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.1304
eV/atom
Volume/atom
12.13
ų
c/a Ratio
4.5086
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.8573
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001610
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.545
Element Family
Metalloid-Nonmetal
Solute Fraction
0.455
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9949
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2718
J/mol·K
Ω Parameter
1.4732
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
49.339%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0727
smaller = more stable mixing
VEC
3.727
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
4.758
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9056
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.508
Family
O-rich Multi-Component
Matrix Element
O · 0.545
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-867955
Reference Citation
The crystal structure and related material properties of Na2Nb3O6 were obtained from the Materials Project database (MP-ID: mp-867955, 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
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Na2Nb3O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15161095
_cell_length_b 5.15161447
_cell_length_c 23.22627738
_cell_angle_alpha 89.99995849
_cell_angle_beta 90.00002086
_cell_angle_gamma 120.00045152
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Nb3O6
_chemical_formula_sum 'Na8 Nb12 O24'
_cell_volume 533.81979694
_cell_formula_units_Z 4
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 0.00000274 0.00000072 0.74997166 1.0
Na Na1 1 0.00000077 0.00000212 0.24998025 1.0
Na Na2 1 0.66667224 0.33333706 0.50015863 1.0
Na Na3 1 0.66666904 0.33333474 0.74996901 1.0
Na Na4 1 0.66666575 0.33333076 -0.00010942 1.0
Na Na5 1 0.33334024 0.66667438 0.00030469 1.0
Na Na6 1 0.33333456 0.66666849 0.24997622 1.0
Na Na7 1 0.33332803 0.66666220 0.49974341 1.0
Nb Nb8 1 0.32521837 0.99186274 0.62495868 1.0
Nb Nb9 1 0.33336600 0.00812355 0.12506390 1.0
Nb Nb10 1 0.33336067 0.32520356 0.37494081 1.0
Nb Nb11 1 0.32516663 0.33336771 0.87504488 1.0
Nb Nb12 1 0.67476121 0.66663770 0.12506481 1.0
Nb Nb13 1 0.66664099 0.67477997 0.62495807 1.0
Nb Nb14 1 0.66663128 0.99179727 0.87504434 1.0
Nb Nb15 1 0.67479793 0.00815763 0.37494088 1.0
Nb Nb16 1 0.99187310 0.32524047 0.12506391 1.0
Nb Nb17 1 0.00813814 0.33335666 0.62495873 1.0
Nb Nb18 1 0.99184298 0.66664089 0.37494056 1.0
Nb Nb19 1 0.00819977 0.67483355 0.87504355 1.0
O O20 1 0.33669046 0.00752991 0.82072712 1.0
O O21 1 0.32917377 0.99248334 0.32067960 1.0
O O22 1 0.34087534 0.00339913 0.92933261 1.0
O O23 1 0.32917801 0.33667252 0.17932272 1.0
O O24 1 0.33744416 0.34082254 0.07077746 1.0
O O25 1 0.33746016 0.99660574 0.42922906 1.0
O O26 1 0.33668531 0.32917601 0.67924441 1.0
O O27 1 0.34086192 0.33746946 0.57068307 1.0
O O28 1 0.66330902 0.67082587 0.32067955 1.0
O O29 1 0.67084175 0.66331122 0.82072705 1.0
O O30 1 0.66252793 0.00339236 0.57068259 1.0
O O31 1 0.67082232 0.00750892 0.67924440 1.0
O O32 1 0.66332409 0.99250392 0.17932264 1.0
O O33 1 0.65917472 0.99662026 0.07077735 1.0
O O34 1 0.66252579 0.65912624 0.92933252 1.0
O O35 1 0.65914510 0.66253929 0.42922870 1.0
O O36 1 0.00751750 0.33669072 0.32067953 1.0
O O37 1 0.99247159 0.32916011 0.82072732 1.0
O O38 1 0.99660216 0.33747611 0.92933278 1.0
O O39 1 0.99660629 0.65913640 0.57068271 1.0
O O40 1 0.99248752 0.66331291 0.67924460 1.0
O O41 1 0.00337667 0.66255234 0.07077723 1.0
O O42 1 0.00749240 0.67081786 0.17932250 1.0
O O43 1 0.00339360 0.34085464 0.42922891 1.0
