NaVS2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10224 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

NaVS2

MP-ID

mp-10224

Elements

Sites

Density

3.1639

g/cm³

Volume

72.46

Å³

Cell a

6.7869

Cell b

6.7869

Cell c

6.7869

α Angle

30.75

β Angle

30.75

γ Angle

30.75

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
13.71	6.4611	55.8	(1,1,1)
27.61	3.2305	1.4	(2,2,2)
29.02	3.0770	5.0	(1,0,0)
34.21	2.6212	100.0	(2,1,1)
34.21	2.6212	50.0	(1,1,2)
43.73	2.0700	10.4	(3,2,2)
43.73	2.0700	5.2	(2,2,3)
47.54	1.9128	14.9	(3,3,2)
47.54	1.9128	29.9	(3,2,3)
50.74	1.7993	15.5	(1,-1,0)
50.74	1.7993	30.9	(1,0,-1)
52.82	1.7333	5.1	(2,1,0)
52.82	1.7333	2.5	(1,0,2)
55.86	1.6459	1.4	(4,3,3)
57.01	1.6153	6.0	(4,4,4)
60.34	1.5339	8.6	(4,4,3)
62.62	1.4834	21.9	(2,2,0)
69.18	1.3580	3.6	(3,3,1)
72.06	1.3106	7.7	(4,2,2)
72.06	1.3106	3.9	(2,2,4)
73.25	1.2922	2.0	(5,5,5)
75.08	1.2653	1.3	(5,4,5)
79.79	1.2020	8.2	(5,4,3)
79.79	1.2020	4.1	(4,3,5)

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Energy Properties

Formation Energy/atom

-1.26141

eV/atom

Energy/atom

-5.93652

eV/atom

Energy above Hull

0.0452

eV/atom

Uncorrected Energy

-9.7388

eV/atom

Volume/atom

18.12

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.027600

μB/Å³

Elastic Properties

K_VRH

59.208

GPa

G_VRH

33.967

GPa

Young's Modulus E

85.543

GPa

Poisson Ratio ν

0.259

Pugh Ratio K/G

1.743

Vickers Hardness Est.

5.210

GPa

Ductility

Ductile

Anisotropy

-5.319

Lame λ

36.563

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 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

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.0960

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.791%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6955

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-74.978

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.439

Family

S-rich Multi-Component

Matrix Element

S · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-5.3190

Homogeneous Poisson ν

0.2590

Debye Temperature

412.7

Sound Velocity

3,641.6

m/s

Homogeneity

0.2590

Related Tasks

Related computation task IDs (5)

aaadmpww aaadsyal aaaeuwmv aaafsaeg aaagbged

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10224

Reference Citation

The crystal structure and related material properties of NaVS2 were obtained from the Materials Project database (MP-ID: mp-10224, 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_NaVS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.78689001
_cell_length_b   6.78689001
_cell_length_c   6.78688938
_cell_angle_alpha   30.74747841
_cell_angle_beta   30.74747841
_cell_angle_gamma   30.74748116
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaVS2
_chemical_formula_sum   'Na1 V1 S2'
_cell_volume   72.46055717
_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  0.50000000  0.50000000  0.50000000  1.0
  V  V1  1  0.00000000  0.00000000  -0.00000000  1.0
  S  S2  1  0.26437887  0.26437887  0.26437887  1.0
  S  S3  1  0.73562113  0.73562113  0.73562113  1.0

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