Navigation

HEAS Data Platform · Materials Science Database

V(CrS2)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025224 · Space group: C2/m (#12)

Basic Information

Formula
V(CrS2)2
MP-ID
mp-1025224
Elements
3
Sites
7
Density
4.0526
g/cm³
Volume
116.04
ų
Cell a
6.5326
Å
Cell b
6.5326
Å
Cell c
6.0935
Å
α Angle
62.48
°
β Angle
62.48
°
γ Angle
30.55
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
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
16.02 5.5318 50.8 (1,1,0)
16.57 5.3490 16.0 (0,0,1)
16.65 5.3260 38.1 (1,1,1)
27.13 3.2870 14.2 (1,0,0)
28.22 3.1622 12.3 (1,1,-1)
28.35 3.1479 10.6 (2,2,1)
29.31 3.0467 20.2 (1,1,2)
29.81 2.9972 44.7 (1,0,1)
32.37 2.7659 1.2 (2,2,0)
33.51 2.6745 7.2 (0,0,2)
33.66 2.6630 50.7 (2,2,2)
33.98 2.6380 100.0 (1,0,-1)
34.06 2.6325 13.4 (2,1,1)
35.68 2.5165 16.8 (2,1,0)
40.40 2.2328 8.0 (2,1,2)
44.11 2.0531 34.1 (1,1,-2)
44.35 2.0427 45.6 (3,3,2)
44.52 2.0352 82.2 (2,1,-1)
44.64 2.0301 67.4 (3,2,1)
45.44 1.9960 2.6 (2,2,3)
46.74 1.9436 11.8 (1,0,-2)
46.91 1.9369 4.1 (3,2,2)
51.24 1.7830 6.5 (0,0,3)
52.30 1.7493 74.8 (2,1,3)
Get direct link

Energy Properties

Formation Energy/atom
-1.05589
eV/atom
Energy/atom
-7.47584
eV/atom
Energy above Hull
0.0272
eV/atom
Uncorrected Energy
-11.9730
eV/atom
Volume/atom
16.58
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
7.0682
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.060910
μB/ų

Elastic Properties

KVRH
92.785
GPa
GVRH
58.933
GPa
Young's Modulus E
145.908
GPa
Poisson Ratio ν
0.238
Pugh Ratio K/G
1.574
Vickers Hardness Est.
9.766
GPa
Ductility
Ductile
Anisotropy
0.312
Lame λ
53.496
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
1.1468
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.774%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4603
smaller = more stable mixing
VEC
5.857
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.014
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.544
Family
S-rich Multi-Component
Matrix Element
S · 0.571

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3120
Homogeneous Poisson ν
0.2380
Debye Temperature
493.5
K
Sound Velocity
4,227.7
m/s
Homogeneity
0.2380

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1025224
Reference Citation

The crystal structure and related material properties of V(CrS2)2 were obtained from the Materials Project database (MP-ID: mp-1025224, 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_V(CrS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53258693
_cell_length_b   6.53258693
_cell_length_c   6.09352550
_cell_angle_alpha   62.47995294
_cell_angle_beta   62.47995294
_cell_angle_gamma   30.55322111
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V(CrS2)2
_chemical_formula_sum   'V1 Cr2 S4'
_cell_volume   116.03776358
_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
  Cr  Cr1  1  0.74092046  0.74092046  0.27304150  1.0
  Cr  Cr2  1  0.25907954  0.25907954  0.72695850  1.0
  S  S3  1  0.87349912  0.87349912  0.44935050  1.0
  S  S4  1  0.12650088  0.12650088  0.55064950  1.0
  S  S5  1  0.63245922  0.63245922  0.02883194  1.0
  S  S6  1  0.36754078  0.36754078  0.97116806  1.0
Get direct link