Na(TeMo)3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1103603 · Space group: P6_3/m (#176)

Materials Project API

Basic Information

Formula

Na(TeMo)3

MP-ID

mp-1103603

Elements

Sites

Density

5.7424

g/cm³

Volume

401.15

Å³

Cell a

10.0228

Cell b

10.0228

Cell c

4.6110

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/m

Point Group

6/m

Crystal System

Hexagonal

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 24)

2θ	d (Å)	I	hkl
10.19	8.6800	100.0	(1,0,-1,0)
17.70	5.0114	3.8	(2,-1,-1,0)
21.83	4.0721	3.1	(1,0,-1,1)
26.26	3.3932	30.2	(2,-1,-1,1)
27.18	3.2807	8.8	(3,-1,-2,0)
30.91	2.8933	7.0	(3,0,-3,0)
30.91	2.8933	3.5	(3,-3,0,0)
33.52	2.6732	8.1	(3,-1,-2,1)
35.84	2.5057	7.7	(4,-2,-2,0)
37.35	2.4074	6.3	(4,-1,-3,0)
39.07	2.3055	14.4	(0,0,0,2)
40.48	2.2282	6.9	(1,0,-1,2)
40.99	2.2016	39.2	(4,-2,-2,1)
42.35	2.1341	8.0	(3,1,-4,1)
42.35	2.1341	16.0	(4,-1,-3,1)
45.55	1.9913	1.2	(3,2,-5,0)
45.55	1.9913	2.4	(5,-2,-3,0)
48.03	1.8941	1.7	(5,-1,-4,0)
48.25	1.8863	3.6	(3,-1,-2,2)
49.88	1.8281	9.6	(5,-2,-3,1)
50.63	1.8031	5.3	(3,0,-3,2)
52.21	1.7521	2.3	(5,-1,-4,1)
54.05	1.6966	4.6	(4,-2,-2,2)
55.16	1.6651	4.0	(4,-1,-3,2)

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Energy Properties

Formation Energy/atom

-0.46476

eV/atom

Energy/atom

-23.04073

eV/atom

Energy above Hull

0.0372

eV/atom

Uncorrected Energy

-6.5541

eV/atom

Volume/atom

28.65

Å³

c/a Ratio

0.4601

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Te · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.000

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

Related Tasks

Related computation task IDs (5)

aaaddtgi aaadnhjl aaadqztq aaaetvxa aaafdbql

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1103603

Reference Citation

The crystal structure and related material properties of Na(TeMo)3 were obtained from the Materials Project database (MP-ID: mp-1103603, 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_Na(TeMo)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.02278128
_cell_length_b   10.02278128
_cell_length_c   4.61100600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999526
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na(TeMo)3
_chemical_formula_sum   'Na2 Te6 Mo6'
_cell_volume   401.14635125
_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  0.66666700  0.33333300  0.75000000  1.0
  Na  Na1  1  0.33333300  0.66666700  0.25000000  1.0
  Te  Te2  1  0.69509200  0.65529600  0.75000000  1.0
  Te  Te3  1  0.34470400  0.03979500  0.75000000  1.0
  Te  Te4  1  0.96020500  0.30490800  0.75000000  1.0
  Te  Te5  1  0.30490800  0.34470400  0.25000000  1.0
  Te  Te6  1  0.65529600  0.96020500  0.25000000  1.0
  Te  Te7  1  0.03979500  0.69509200  0.25000000  1.0
  Mo  Mo8  1  0.01979700  0.85734500  0.75000000  1.0
  Mo  Mo9  1  0.14265500  0.16245200  0.75000000  1.0
  Mo  Mo10  1  0.83754800  0.98020300  0.75000000  1.0
  Mo  Mo11  1  0.98020300  0.14265500  0.25000000  1.0
  Mo  Mo12  1  0.85734500  0.83754800  0.25000000  1.0
  Mo  Mo13  1  0.16245200  0.01979700  0.25000000  1.0

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