Na4TeO5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-666670 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Na4TeO5

MP-ID

mp-666670

Elements

Sites

Density

3.8816

g/cm³

Volume

256.30

Å³

Cell a

5.7738

Cell b

5.8138

Cell c

8.6331

α Angle

108.67

β Angle

101.56

γ Angle

102.56

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
11.31	7.8225	21.2	(0,0,1)
16.37	5.4137	6.1	(0,1,-1)
16.45	5.3901	63.4	(1,0,0)
16.89	5.2482	100.0	(0,1,0)
17.04	5.2048	11.2	(1,0,-1)
19.71	4.5050	46.7	(1,-1,0)
21.94	4.0511	29.6	(1,-1,1)
22.60	3.9342	29.3	(1,0,1)
22.60	3.9339	18.9	(0,1,-2)
22.74	3.9113	32.5	(0,0,2)
23.59	3.7717	2.8	(1,-1,-1)
23.74	3.7483	4.5	(0,1,1)
23.89	3.7244	64.4	(1,0,-2)
24.56	3.6239	2.8	(1,1,-1)
27.07	3.2937	13.4	(1,1,0)
27.16	3.2827	9.3	(1,1,-2)
28.97	3.0820	3.1	(1,-1,2)
31.50	2.8398	14.1	(1,-1,-2)
31.81	2.8135	6.2	(2,0,-1)
31.95	2.8008	2.3	(1,0,2)
32.00	2.7973	9.1	(0,1,-3)
32.26	2.7749	5.7	(1,-2,1)
32.41	2.7621	1.6	(2,-1,0)
33.09	2.7069	7.3	(0,2,-2)

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Energy Properties

Formation Energy/atom

-0.56142

eV/atom

Energy/atom

-3.88642

eV/atom

Energy above Hull

1.3120

eV/atom

Uncorrected Energy

-3.5429

eV/atom

Volume/atom

12.81

Å³

c/a Ratio

1.4952

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0020

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007810

μB/Å³

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

0.9433

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.8430

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.534%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1851

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

0.8587

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.261

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (5)

aaadddbb aaadnmyc aaadtbax aaaesnge aaafchzc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-666670

Reference Citation

The crystal structure and related material properties of Na4TeO5 were obtained from the Materials Project database (MP-ID: mp-666670, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Na4TeO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77381000
_cell_length_b   5.81382610
_cell_length_c   8.63310127
_cell_angle_alpha   108.67062109
_cell_angle_beta   101.55540923
_cell_angle_gamma   102.56241822
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na4TeO5
_chemical_formula_sum   'Na8 Te2 O10'
_cell_volume   256.29922002
_cell_formula_units_Z   2
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  0.30955900  0.51478200  0.90035000  1.0
  Na  Na1  1  0.11248400  0.49348800  0.30227500  1.0
  Na  Na2  1  0.30331800  0.99580500  0.40049100  1.0
  Na  Na3  1  0.69668200  0.00419500  0.59950900  1.0
  Na  Na4  1  0.69044100  0.48521800  0.09965000  1.0
  Na  Na5  1  0.50000000  0.50000000  0.50000000  1.0
  Na  Na6  1  0.50000000  0.00000000  0.00000000  1.0
  Na  Na7  1  0.88751600  0.50651200  0.69772500  1.0
  Te  Te8  1  0.09863400  0.00686300  0.79719200  1.0
  Te  Te9  1  0.90136600  0.99313700  0.20280800  1.0
  O  O10  1  0.75960700  0.78681100  0.84560600  1.0
  O  O11  1  0.24039300  0.21318900  0.15439400  1.0
  O  O12  1  0.08915100  0.22661900  0.59926600  1.0
  O  O13  1  0.91084900  0.77338100  0.40073400  1.0
  O  O14  1  0.56717400  0.77570800  0.23988700  1.0
  O  O15  1  0.43282600  0.22429200  0.76011300  1.0
  O  O16  1  0.92322700  0.19226700  0.96209700  1.0
  O  O17  1  0.07677300  0.80773300  0.03790300  1.0
  O  O18  1  0.74287400  0.20642600  0.31244300  1.0
  O  O19  1  0.25712600  0.79357400  0.68755700  1.0

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