Na(VS2)6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296423 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Na(VS2)6

MP-ID

mp-3296423

Elements

Sites

Density

3.2957

g/cm³

Volume

359.46

Å³

Cell a

5.5274

Cell b

5.5274

Cell c

13.7116

α Angle

86.11

β Angle

86.11

γ Angle

120.00

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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
6.51	13.5848	11.8	(0,0,0,1)
13.03	6.7924	100.0	(0,0,0,2)
19.60	4.5283	1.5	(0,0,0,3)
32.47	2.7578	7.0	(1,1,-2,1)
32.47	2.7573	7.3	(1,-2,1,0)
32.47	2.7573	7.3	(2,-1,-1,0)
32.70	2.7389	3.3	(1,-2,1,-1)
32.70	2.7389	3.3	(2,-1,-1,1)
32.70	2.7383	3.5	(1,1,-2,0)
34.25	2.6179	7.4	(2,-1,-1,2)
34.27	2.6165	3.6	(1,1,-2,-1)
35.95	2.4981	2.0	(1,1,-2,3)
35.98	2.4961	1.9	(1,-2,1,2)
35.98	2.4961	1.9	(2,-1,-1,-2)
36.99	2.4299	1.7	(2,-1,-1,3)
39.37	2.2889	11.7	(1,1,-2,4)
39.41	2.2867	23.7	(2,-1,-1,-3)
40.72	2.2160	18.2	(2,-1,-1,4)
40.76	2.2140	9.4	(1,1,-2,-3)
45.23	2.0050	6.4	(2,-1,-1,5)
45.27	2.0031	2.9	(1,1,-2,-4)
46.81	1.9407	2.2	(0,0,0,7)
48.57	1.8743	6.7	(1,1,-2,6)
48.63	1.8724	13.1	(2,-1,-1,-5)

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Energy Properties

Formation Energy/atom

-1.08107

eV/atom

Energy/atom

-10.79213

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.7921

eV/atom

Volume/atom

18.92

Å³

c/a Ratio

2.4807

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.9993

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013910

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.632

Element Family

Metalloid-Nonmetal

Solute Fraction

0.368

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8092

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.7277

J/mol·K

Ω Parameter

0.1762

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.418%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5279

smaller = more stable mixing

VEC

5.421

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.436

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7366

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.621

Family

S-rich Multi-Component

Matrix Element

S · 0.632

Related Tasks

Related computation task IDs (1)

aaahfojn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296423

Reference Citation

The crystal structure and related material properties of Na(VS2)6 were obtained from the Materials Project database (MP-ID: mp-3296423, 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(VS2)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52741986
_cell_length_b   5.52742016
_cell_length_c   13.71157108
_cell_angle_alpha   86.10947778
_cell_angle_beta   86.10947542
_cell_angle_gamma   119.99538179
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na(VS2)6
_chemical_formula_sum   'Na1 V6 S12'
_cell_volume   359.45754013
_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  0.00000000  0.00000000  0.00000000  1.0
  V  V1  1  0.09194111  0.09194111  0.72886270  1.0
  V  V2  1  0.42514983  0.75852847  0.72922136  1.0
  V  V3  1  0.75852847  0.42514983  0.72922136  1.0
  V  V4  1  0.24147153  0.57485017  0.27077864  1.0
  V  V5  1  0.57485017  0.24147153  0.27077864  1.0
  V  V6  1  0.90805889  0.90805889  0.27113730  1.0
  S  S7  1  0.27905621  0.27905621  0.16170764  1.0
  S  S8  1  0.61066673  0.94482536  0.16168063  1.0
  S  S9  1  0.94482536  0.61066673  0.16168063  1.0
  S  S10  1  0.05517464  0.38933327  0.83831937  1.0
  S  S11  1  0.38933327  0.05517464  0.83831937  1.0
  S  S12  1  0.72094379  0.72094379  0.83829236  1.0
  S  S13  1  0.20493419  0.20493419  0.37883524  1.0
  S  S14  1  0.53874978  0.87181533  0.37884289  1.0
  S  S15  1  0.87181533  0.53874978  0.37884289  1.0
  S  S16  1  0.12818467  0.46125022  0.62115711  1.0
  S  S17  1  0.46125022  0.12818467  0.62115711  1.0
  S  S18  1  0.79506581  0.79506581  0.62116476  1.0

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