Na(TaS2)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294743 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Na(TaS2)3

MP-ID

mp-3294743

Elements

Sites

Density

5.9010

g/cm³

Volume

426.73

Å³

Cell a

5.8038

Cell b

5.8038

Cell c

14.6283

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

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
12.10	7.3142	100.0	(0,0,0,2)
24.34	3.6571	8.9	(0,0,0,4)
30.81	2.9019	7.4	(2,-1,-1,0)
30.81	2.9019	14.9	(1,1,-2,0)
31.43	2.8464	1.3	(2,-1,-1,1)
31.43	2.8464	2.6	(1,1,-2,1)
33.21	2.6974	27.5	(2,-1,-1,2)
33.21	2.6974	13.8	(1,1,-2,2)
36.87	2.4381	3.2	(0,0,0,6)
39.65	2.2732	45.0	(2,-1,-1,4)
43.95	2.0603	2.1	(2,-1,-1,5)
48.79	1.8667	19.8	(2,-1,-1,6)
49.87	1.8285	4.1	(0,0,0,8)
54.79	1.6754	3.9	(3,-3,0,0)
54.79	1.6754	7.8	(3,0,-3,0)
56.34	1.6331	4.1	(3,-3,0,2)
56.34	1.6331	8.1	(3,0,-3,2)
59.78	1.5470	8.5	(2,-1,-1,8)
60.81	1.5232	1.7	(3,-3,0,4)
60.81	1.5232	3.3	(3,0,-3,4)
63.61	1.4628	2.1	(0,0,0,10)
64.19	1.4510	1.9	(2,2,-4,0)
65.60	1.4232	4.0	(4,-2,-2,2)
65.60	1.4232	2.0	(2,2,-4,2)

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Energy Properties

Formation Energy/atom

-1.31405

eV/atom

Energy/atom

-21.06844

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.0684

eV/atom

Volume/atom

21.34

Å³

c/a Ratio

2.5205

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0090

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8979

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4655

J/mol·K

Ω Parameter

0.1718

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.690%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6189

smaller = more stable mixing

VEC

5.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-54.634

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8173

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.572

Family

S-rich Multi-Component

Matrix Element

S · 0.600

Related Tasks

Related computation task IDs (1)

aaahflwx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294743

Reference Citation

The crystal structure and related material properties of Na(TaS2)3 were obtained from the Materials Project database (MP-ID: mp-3294743, 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(TaS2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.80379893
_cell_length_b   5.80379847
_cell_length_c   14.62829773
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000824
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na(TaS2)3
_chemical_formula_sum   'Na2 Ta6 S12'
_cell_volume   426.72596449
_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  0.00000000  0.00000000  0.50000000  1.0
  Na  Na1  1  0.00000000  0.00000000  0.00000000  1.0
  Ta  Ta2  1  0.33333300  0.66666700  0.25000000  1.0
  Ta  Ta3  1  0.66666700  0.33333300  0.75000000  1.0
  Ta  Ta4  1  0.66666700  0.33333300  0.25000000  1.0
  Ta  Ta5  1  0.33333300  0.66666700  0.75000000  1.0
  Ta  Ta6  1  0.00000000  0.00000000  0.25000000  1.0
  Ta  Ta7  1  0.00000000  0.00000000  0.75000000  1.0
  S  S8  1  0.33459435  1.00000000  0.14449375  1.0
  S  S9  1  1.00000000  0.33459435  0.14449375  1.0
  S  S10  1  0.66540565  0.66540565  0.14449375  1.0
  S  S11  1  0.33459435  0.33459435  0.64449375  1.0
  S  S12  1  0.66540565  0.66540565  0.35550625  1.0
  S  S13  1  0.66540565  0.00000000  0.64449375  1.0
  S  S14  1  0.00000000  0.66540565  0.64449375  1.0
  S  S15  1  0.00000000  0.66540565  0.85550625  1.0
  S  S16  1  0.33459435  0.33459435  0.85550625  1.0
  S  S17  1  1.00000000  0.33459435  0.35550625  1.0
  S  S18  1  0.33459435  1.00000000  0.35550625  1.0
  S  S19  1  0.66540565  0.00000000  0.85550625  1.0

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