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V3S4

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1081 · Space group: C2/m (#12)

Basic Information

Formula
V3S4
MP-ID
mp-1081
Elements
2
Sites
7
Density
4.2662
g/cm³
Volume
109.41
ų
Cell a
3.2659
Å
Cell b
5.8465
Å
Cell c
6.5448
Å
α Angle
114.44
°
β Angle
104.45
°
γ Angle
90.00
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
Yes
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
15.46 5.7300 51.6 (0,0,1)
16.77 5.2858 1.7 (0,1,0)
17.29 5.1278 75.4 (0,1,-1)
27.41 3.2536 18.5 (0,1,1)
28.39 3.1437 5.0 (0,1,-2)
28.42 3.1408 24.7 (1,0,0)
30.60 2.9212 15.4 (0,2,-1)
31.22 2.8650 2.0 (0,0,2)
31.38 2.8507 31.8 (1,-1,0)
33.92 2.6429 27.9 (0,2,0)
34.90 2.5711 100.0 (1,-1,-1)
35.00 2.5639 49.1 (0,2,-2)
35.43 2.5339 18.1 (1,-1,1)
36.19 2.4823 34.4 (1,0,1)
42.02 2.1501 1.8 (1,-2,0)
42.02 2.1501 1.8 (1,2,-1)
42.48 2.1282 19.0 (1,-2,1)
42.48 2.1282 19.0 (1,2,-2)
42.92 2.1070 18.6 (0,1,-3)
43.40 2.0849 28.2 (0,2,1)
44.42 2.0395 92.4 (1,-1,-2)
45.15 2.0082 37.3 (0,2,-3)
45.28 2.0026 94.7 (1,-1,2)
47.48 1.9148 19.0 (1,-2,-1)
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Energy Properties

Formation Energy/atom
-1.35707
eV/atom
Energy/atom
-7.61440
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.8222
eV/atom
Volume/atom
15.63
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
2.0156
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.018420
μB/ų

Elastic Properties

KVRH
97.046
GPa
GVRH
70.615
GPa
Young's Modulus E
170.492
GPa
Poisson Ratio ν
0.207
Pugh Ratio K/G
1.374
Vickers Hardness Est.
13.637
GPa
Ductility
Ductile
Anisotropy
0.231
Lame λ
49.969
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.653
Family
Binary Alloy
Matrix Element
S · 0.571

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2310
Homogeneous Poisson ν
0.2070
Debye Temperature
535.1
K
Sound Velocity
4,495.0
m/s
Homogeneity
0.2070

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1081
Reference Citation

The crystal structure and related material properties of V3S4 were obtained from the Materials Project database (MP-ID: mp-1081, 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_V3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.26585437
_cell_length_b   5.84651288
_cell_length_c   6.54475510
_cell_angle_alpha   114.44489980
_cell_angle_beta   104.44801602
_cell_angle_gamma   90.00001189
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V3S4
_chemical_formula_sum   'V3 S4'
_cell_volume   109.40678090
_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
  V  V0  1  -0.00000000  0.00000000  0.00000000  1.0
  V  V1  1  0.25770103  0.31958656  0.51540406  1.0
  V  V2  1  0.74229897  0.68041344  0.48459594  1.0
  S  S3  1  0.35871117  0.01639354  0.71742134  1.0
  S  S4  1  0.64128883  0.98360646  0.28257866  1.0
  S  S5  1  0.88891657  0.54812258  0.77783213  1.0
  S  S6  1  0.11108343  0.45187742  0.22216787  1.0
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