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Na(VS2)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-676586 · Space group: Pm (#6)

Basic Information

Formula
Na(VS2)2
MP-ID
mp-676586
Elements
3
Sites
7
Density
3.0155
g/cm³
Volume
139.39
ų
Cell a
3.5031
Å
Cell b
5.7575
Å
Cell c
7.1059
Å
α Angle
76.56
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.81 6.9113 100.0 (0,0,1)
15.83 5.5998 1.6 (0,1,0)
17.92 4.9499 2.3 (0,1,1)
22.64 3.9273 1.7 (0,1,-1)
28.57 3.1246 1.1 (1,0,1)
31.28 2.8595 26.4 (1,1,1)
31.96 2.7999 10.7 (0,2,0)
34.30 2.6142 1.2 (1,1,-1)
37.35 2.4076 25.5 (0,2,-1)
37.42 2.4036 54.1 (1,1,2)
42.51 2.1265 13.1 (1,1,-2)
44.76 2.0248 6.3 (0,2,3)
45.73 1.9842 1.2 (1,2,-1)
46.23 1.9636 4.6 (0,2,-2)
46.84 1.9398 6.8 (1,1,3)
52.23 1.7516 10.0 (2,0,0)
53.00 1.7278 3.8 (0,0,4)
53.24 1.7205 13.5 (1,1,-3)
54.01 1.6979 3.7 (2,0,1)
54.55 1.6822 16.9 (1,3,1)
55.64 1.6520 6.3 (0,2,4)
55.81 1.6473 4.1 (1,3,0)
56.76 1.6218 2.5 (1,3,2)
62.55 1.4849 2.6 (2,2,0)
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Energy Properties

Formation Energy/atom
-1.25636
eV/atom
Energy/atom
-6.40766
eV/atom
Energy above Hull
0.0285
eV/atom
Uncorrected Energy
-10.3097
eV/atom
Volume/atom
19.91
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
3.0001
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.021520
μB/ų

Elastic Properties

KVRH
43.286
GPa
GVRH
17.426
GPa
Young's Modulus E
46.093
GPa
Poisson Ratio ν
0.323
Pugh Ratio K/G
2.484
Vickers Hardness Est.
0.671
GPa
Ductility
Brittle
Anisotropy
8.647
Lame λ
31.669
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9557
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9457
J/mol·K
Ω Parameter
0.1251
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.282%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6242
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-57.068
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.517
Family
S-rich Multi-Component
Matrix Element
S · 0.571

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
8.6470
Homogeneous Poisson ν
0.3230
Debye Temperature
295.7
K
Sound Velocity
2,692.9
m/s
Homogeneity
0.3230

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-676586
Reference Citation

The crystal structure and related material properties of Na(VS2)2 were obtained from the Materials Project database (MP-ID: mp-676586, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Na(VS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.50310119
_cell_length_b   5.75748394
_cell_length_c   7.10585046
_cell_angle_alpha   76.56020182
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na(VS2)2
_chemical_formula_sum   'Na1 V2 S4'
_cell_volume   139.39342750
_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  0.65328527  0.50451269  1.0
  V  V1  1  0.00000000  0.01054395  0.00161129  1.0
  V  V2  1  0.50000000  0.48650368  0.01344114  1.0
  S  S3  1  -0.00000000  0.60831536  0.20453745  1.0
  S  S4  1  0.00000000  0.39640124  0.80437544  1.0
  S  S5  1  0.50000000  0.10417948  0.20900268  1.0
  S  S6  1  0.50000000  0.89077003  0.81252030  1.0
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