NaTeO6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079529 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

NaTeO6

MP-ID

mp-1079529

Elements

Sites

Density

2.5740

g/cm³

Volume

159.08

Å³

Cell a

6.0819

Cell b

6.0819

Cell c

6.0819

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 21)

2θ	d (Å)	I	hkl
17.86	4.9659	72.9	(1,1,1)
20.65	4.3006	100.0	(1,1,0)
29.37	3.0410	32.5	(2,1,1)
34.59	2.5934	27.2	(2,2,1)
36.18	2.4829	2.6	(2,2,2)
42.02	2.1503	24.8	(2,2,0)
45.99	1.9732	8.0	(3,2,2)
47.26	1.9233	37.9	(3,2,1)
52.09	1.7557	12.7	(3,3,2)
55.51	1.6553	14.0	(3,3,3)
60.93	1.5205	13.6	(4,2,2)
64.05	1.4539	12.5	(4,3,2)
65.07	1.4335	16.7	(4,3,3)
69.06	1.3600	7.1	(4,3,1)
71.99	1.3117	3.3	(4,4,3)
72.96	1.2967	2.5	(4,4,2)
76.77	1.2415	4.0	(4,4,4)
79.60	1.2044	7.4	(5,3,3)
80.53	1.1928	7.8	(5,3,2)
84.25	1.1494	7.7	(5,4,3)
87.02	1.1198	6.0	(5,3,1)

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Energy Properties

Formation Energy/atom

-0.55904

eV/atom

Energy/atom

-4.83064

eV/atom

Energy above Hull

0.5970

eV/atom

Uncorrected Energy

-4.3154

eV/atom

Volume/atom

19.88

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.031430

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.750

Element Family

Metalloid-Nonmetal

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.713%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8834

smaller = more stable mixing

VEC

3.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.384

Family

O-rich Multi-Component

Matrix Element

O · 0.750

Related Tasks

Related computation task IDs (5)

aaadmlpo aaadsqbw aaadxidn aaaeumlv aaafsscb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079529

Reference Citation

The crystal structure and related material properties of NaTeO6 were obtained from the Materials Project database (MP-ID: mp-1079529, 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_NaTeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08194280
_cell_length_b   6.08194280
_cell_length_c   6.08194280
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTeO6
_chemical_formula_sum   'Na1 Te1 O6'
_cell_volume   159.07868679
_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
  Te  Te1  1  0.00000000  0.00000000  0.00000000  1.0
  O  O2  1  0.77568700  0.77568700  0.22431300  1.0
  O  O3  1  0.22431300  0.77568700  0.22431300  1.0
  O  O4  1  0.77568700  0.22431300  0.22431300  1.0
  O  O5  1  0.22431300  0.22431300  0.77568700  1.0
  O  O6  1  0.77568700  0.22431300  0.77568700  1.0
  O  O7  1  0.22431300  0.77568700  0.77568700  1.0

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