Navigation

HEAS Data Platform · Materials Science Database

V2FeS4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1100962 · Space group: P1 (#1)

Basic Information

Formula
V2FeS4
MP-ID
mp-1100962
Elements
3
Sites
28
Density
4.6767
g/cm³
Volume
406.18
ų
Cell a
12.8239
Å
Cell b
11.2254
Å
Cell c
6.2671
Å
α Angle
89.66
°
β Angle
74.88
°
γ Angle
31.18
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
Triclinic 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
16.27 5.4495 34.8 (0,0,1)
16.94 5.2352 8.4 (0,1,0)
17.67 5.0184 100.0 (0,1,-1)
28.31 3.1526 25.6 (0,1,1)
29.00 3.0794 17.4 (4,3,1)
29.07 3.0718 18.4 (4,3,0)
29.67 3.0114 10.9 (0,1,-2)
30.81 2.9024 24.8 (0,2,-1)
31.85 2.8096 27.9 (4,2,1)
31.93 2.8031 27.0 (4,4,0)
32.87 2.7248 4.6 (0,0,2)
34.26 2.6176 30.6 (0,2,0)
35.60 2.5222 62.9 (4,4,1)
35.65 2.5185 63.1 (4,2,0)
35.79 2.5092 62.4 (0,2,-2)
36.27 2.4765 11.1 (4,2,2)
36.46 2.4642 10.8 (4,4,-1)
37.32 2.4093 27.4 (4,3,2)
37.50 2.3984 27.1 (4,3,-1)
42.49 2.1277 1.7 (4,1,1)
42.55 2.1246 1.6 (4,5,0)
43.08 2.0998 22.7 (4,1,2)
43.25 2.0920 22.7 (4,5,-1)
43.60 2.0758 1.2 (0,1,2)
Get direct link

Energy Properties

Formation Energy/atom
-1.08403
eV/atom
Energy/atom
-7.25366
eV/atom
Energy above Hull
0.0860
eV/atom
Uncorrected Energy
-6.9662
eV/atom
Volume/atom
14.51
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
3.8947
μB
Mag. Ordering
FiM
Mag. Sites
12
Magnetization/Volume
0.009590
μB/ų

Elastic Properties

Elastic data not available

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
0.3233
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.365%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4415
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-27.144
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
0.478
Family
S-rich Multi-Component
Matrix Element
S · 0.571

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1100962
Reference Citation

The crystal structure and related material properties of V2FeS4 were obtained from the Materials Project database (MP-ID: mp-1100962, 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_V2FeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.82386583
_cell_length_b   11.22536212
_cell_length_c   6.26707287
_cell_angle_alpha   89.65823042
_cell_angle_beta   74.88321762
_cell_angle_gamma   31.18328325
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2FeS4
_chemical_formula_sum   'V8 Fe4 S16'
_cell_volume   406.18244597
_cell_formula_units_Z   4
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  0.00016800  0.99787500  0.99684100  1.0
  V  V1  1  0.20241700  0.31390400  0.52134000  1.0
  V  V2  1  0.04756300  0.68382800  0.48057200  1.0
  V  V3  1  0.44496300  0.31029300  0.51707400  1.0
  V  V4  1  0.70494300  0.31604800  0.51758500  1.0
  V  V5  1  0.55092500  0.69023600  0.48303200  1.0
  V  V6  1  0.94627200  0.31607200  0.52150900  1.0
  V  V7  1  0.79930000  0.68762300  0.47847000  1.0
  Fe  Fe8  1  0.24153900  0.00015800  0.00221600  1.0
  Fe  Fe9  1  0.49959000  0.99888000  0.99706300  1.0
  Fe  Fe10  1  0.75983200  0.00155500  0.99996500  1.0
  Fe  Fe11  1  0.30474500  0.68043300  0.47803300  1.0
  S  S12  1  0.14426800  0.02239700  0.71961000  1.0
  S  S13  1  0.14832300  0.43369100  0.20588400  1.0
  S  S14  1  0.38969000  0.02527200  0.73268800  1.0
  S  S15  1  0.10095200  0.56586500  0.79594900  1.0
  S  S16  1  0.39513800  0.44025000  0.21318900  1.0
  S  S17  1  0.64034900  0.02304800  0.73654200  1.0
  S  S18  1  0.10894200  0.97451100  0.28392600  1.0
  S  S19  1  0.36442000  0.54993800  0.77780800  1.0
  S  S20  1  0.63517800  0.45016700  0.21866600  1.0
  S  S21  1  0.89911900  0.01545800  0.71361900  1.0
  S  S22  1  0.35713500  0.98026700  0.26930300  1.0
  S  S23  1  0.59921200  0.56842500  0.79538300  1.0
  S  S24  1  0.89611900  0.43717000  0.20791500  1.0
  S  S25  1  0.61226400  0.97357000  0.26461900  1.0
  S  S26  1  0.85379300  0.56331700  0.78919000  1.0
  S  S27  1  0.85284000  0.97975100  0.28200900  1.0
Get direct link