Basic Information
Formula
NaVS2
MP-ID
mp-999454
Elements
3
Sites
4
Density
3.1422
g/cm³
Volume
72.96
ų
Cell a
3.5492
Å
Cell b
3.5492
Å
Cell c
6.6881
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 22)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 13.24 | 6.6881 | 56.6 | (0,0,0,1) |
| 26.66 | 3.3440 | 1.6 | (0,0,0,2) |
| 29.05 | 3.0737 | 18.4 | (1,0,-1,0) |
| 32.05 | 2.7929 | 54.4 | (1,0,-1,1) |
| 39.84 | 2.2630 | 100.0 | (1,0,-1,2) |
| 50.58 | 1.8047 | 15.6 | (1,0,-1,3) |
| 51.50 | 1.7746 | 37.9 | (2,-1,-1,0) |
| 53.42 | 1.7152 | 6.9 | (2,-1,-1,1) |
| 54.91 | 1.6720 | 5.0 | (0,0,0,4) |
| 58.92 | 1.5676 | 1.1 | (2,-1,-1,2) |
| 60.22 | 1.5369 | 2.1 | (2,0,-2,0) |
| 61.95 | 1.4978 | 6.7 | (2,0,-2,1) |
| 63.32 | 1.4688 | 13.3 | (1,0,-1,4) |
| 67.02 | 1.3964 | 18.5 | (2,0,-2,2) |
| 70.39 | 1.3376 | 2.0 | (0,0,0,5) |
| 75.07 | 1.2653 | 4.6 | (2,0,-2,3) |
| 78.62 | 1.2169 | 9.5 | (2,-1,-1,4) |
| 84.68 | 1.1446 | 3.9 | (3,-1,-2,1) |
| 84.68 | 1.1446 | 1.9 | (3,-2,-1,1) |
| 85.90 | 1.1315 | 3.6 | (2,0,-2,4) |
| 85.90 | 1.1315 | 1.8 | (2,-2,0,4) |
| 89.25 | 1.0974 | 16.5 | (3,-1,-2,2) |
Energy Properties
Formation Energy/atom
-1.25455
eV/atom
Energy/atom
-5.92966
eV/atom
Energy above Hull
0.0520
eV/atom
Uncorrected Energy
-5.6782
eV/atom
Volume/atom
18.24
ų
c/a Ratio
1.8844
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.0001
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.027410
μB/ų
Elastic Properties
Elastic data not available
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-999454
Reference Citation
The crystal structure and related material properties of NaVS2 were obtained from the Materials Project database (MP-ID: mp-999454, 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 3.54919386
_cell_length_b 3.54919386
_cell_length_c 6.68804700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999730
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaVS2
_chemical_formula_sum 'Na1 V1 S2'
_cell_volume 72.96076885
_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 0.50000000 1.0
V V1 1 0.00000000 0.00000000 0.00000000 1.0
S S2 1 0.66666700 0.33333300 0.79795800 1.0
S S3 1 0.33333300 0.66666700 0.20204200 1.0
