Basic Information
Formula
NaVS2
MP-ID
mp-10225
Elements
3
Sites
4
Density
3.1121
g/cm³
Volume
73.67
ų
Cell a
3.5716
Å
Cell b
3.5716
Å
Cell c
6.9797
Å
α Angle
75.18
°
β Angle
75.18
°
γ Angle
60.00
°
Space Group
R3m
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
hR
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 13.28 | 6.6681 | 59.8 | (0,0,1) |
| 26.74 | 3.3341 | 1.8 | (0,0,2) |
| 29.22 | 3.0568 | 5.7 | (1,1,1) |
| 30.24 | 2.9550 | 39.2 | (1,1,0) |
| 34.08 | 2.6306 | 5.0 | (1,1,2) |
| 36.73 | 2.4471 | 100.0 | (1,1,-1) |
| 40.59 | 2.2227 | 1.0 | (0,0,3) |
| 43.10 | 2.0990 | 25.8 | (1,1,3) |
| 46.71 | 1.9446 | 9.6 | (1,1,-2) |
| 51.15 | 1.7858 | 40.3 | (2,1,1) |
| 53.09 | 1.7250 | 7.4 | (2,1,2) |
| 54.64 | 1.6798 | 19.1 | (1,1,4) |
| 55.09 | 1.6670 | 5.0 | (0,0,4) |
| 58.64 | 1.5742 | 1.3 | (2,1,3) |
| 60.58 | 1.5284 | 1.5 | (2,2,2) |
| 60.58 | 1.5284 | 3.0 | (2,0,0) |
| 64.61 | 1.4425 | 16.3 | (2,2,3) |
| 67.25 | 1.3922 | 1.2 | (2,1,4) |
| 68.05 | 1.3777 | 5.3 | (1,1,5) |
| 69.05 | 1.3602 | 1.8 | (2,2,-1) |
| 69.05 | 1.3602 | 3.7 | (2,0,3) |
| 70.63 | 1.3336 | 2.1 | (0,0,5) |
| 71.76 | 1.3153 | 2.4 | (2,2,4) |
| 78.11 | 1.2235 | 6.4 | (2,2,-2) |
Energy Properties
Formation Energy/atom
-1.24583
eV/atom
Energy/atom
-5.92093
eV/atom
Energy above Hull
0.0608
eV/atom
Uncorrected Energy
-5.6694
eV/atom
Volume/atom
18.42
ų
c/a Ratio
1.9542
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.9980
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.027120
μB/ų
Elastic Properties
KVRH
57.655
GPa
GVRH
19.874
GPa
Young's Modulus E
53.477
GPa
Poisson Ratio ν
0.345
Pugh Ratio K/G
2.901
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
-6.401
Lame λ
44.406
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
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
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10225
Reference Citation
The crystal structure and related material properties of NaVS2 were obtained from the Materials Project database (MP-ID: mp-10225, 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 3.57162016
_cell_length_b 3.57162016
_cell_length_c 6.97969342
_cell_angle_alpha 75.17556990
_cell_angle_beta 75.17556990
_cell_angle_gamma 59.99999698
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaVS2
_chemical_formula_sum 'Na1 V1 S2'
_cell_volume 73.66568539
_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 0.16621200 0.16621200 0.50136400 1.0
V V1 1 0.99775700 0.99775700 0.00672900 1.0
S S2 1 0.59772500 0.59772500 0.20682500 1.0
S S3 1 0.39830600 0.39830600 0.80508200 1.0
