Na(TeMo)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-976892 · Space group: P6_3/m (#176)

Materials Project API

Basic Information

Formula

Na(TeMo)3

MP-ID

mp-976892

Elements

Sites

Density

6.5479

g/cm³

Volume

351.80

Å³

Cell a

9.4014

Cell b

9.3996

Cell c

4.5974

α Angle

90.00

β Angle

90.00

γ Angle

120.01

Space Group

P6_3/m

Point Group

6/m

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
10.87	8.1416	100.0	(1,-1,0,0)
10.87	8.1408	99.9	(1,0,-1,0)
10.87	8.1392	99.7	(0,1,-1,0)
18.88	4.7007	3.7	(2,-1,-1,0)
18.88	4.6998	3.7	(1,-2,1,0)
18.88	4.6993	3.7	(1,1,-2,0)
22.21	4.0033	5.9	(1,-1,0,1)
22.21	4.0032	5.9	(1,0,-1,1)
22.21	4.0030	5.9	(0,1,-1,1)
27.13	3.2868	31.5	(2,-1,-1,1)
27.13	3.2865	31.5	(1,-2,1,1)
27.13	3.2863	31.5	(1,1,-2,1)
29.02	3.0773	12.5	(3,-2,-1,0)
29.02	3.0772	19.2	(3,-1,-2,0)
29.02	3.0769	19.2	(2,-3,1,0)
29.02	3.0766	12.5	(2,1,-3,0)
29.02	3.0766	12.5	(1,-3,2,0)
29.03	3.0763	19.2	(1,2,-3,0)
29.30	3.0477	9.2	(2,-2,0,1)
29.31	3.0476	9.1	(2,0,-2,1)
29.31	3.0473	9.1	(0,2,-2,1)
33.01	2.7139	1.6	(3,-3,0,0)
33.01	2.7136	1.7	(3,0,-3,0)
33.02	2.7131	1.6	(0,3,-3,0)

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Energy Properties

Formation Energy/atom

-0.50198

eV/atom

Energy/atom

-23.07795

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.0780

eV/atom

Volume/atom

25.13

Å³

c/a Ratio

0.4890

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Te · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0042

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3493

J/mol·K

Ω Parameter

2.3702

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.139%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4208

smaller = more stable mixing

VEC

4.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

5.650

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9141

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.475

Family

Te-rich Multi-Component

Matrix Element

Te · 0.429

Related Tasks

Related computation task IDs (2)

aaacdpjy aaaelkzi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976892

Reference Citation

The crystal structure and related material properties of Na(TeMo)3 were obtained from the Materials Project database (MP-ID: mp-976892, 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_Na(TeMo)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.40135814
_cell_length_b   9.39956975
_cell_length_c   4.59743556
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.01256743
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na(TeMo)3
_chemical_formula_sum   'Na2 Te6 Mo6'
_cell_volume   351.79514578
_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  0.33332112  0.66669614  0.24999800  1.0
  Na  Na1  1  0.66667888  0.33330386  0.74999900  1.0
  Te  Te2  1  0.38218501  0.08539433  0.24999800  1.0
  Te  Te3  1  0.91474196  0.29693378  0.24999800  1.0
  Te  Te4  1  0.70304375  0.61771594  0.24999800  1.0
  Te  Te5  1  0.29695625  0.38228406  0.74999900  1.0
  Te  Te6  1  0.08525704  0.70306622  0.74999900  1.0
  Te  Te7  1  0.61781499  0.91460467  0.74999900  1.0
  Mo  Mo8  1  0.13771839  0.17887993  0.24999800  1.0
  Mo  Mo9  1  0.04110185  0.86227058  0.24999800  1.0
  Mo  Mo10  1  0.82116675  0.95885376  0.24999800  1.0
  Mo  Mo11  1  0.17883325  0.04114624  0.74999900  1.0
  Mo  Mo12  1  0.95889815  0.13773042  0.74999900  1.0
  Mo  Mo13  1  0.86228261  0.82112007  0.74999900  1.0

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