V2CoS4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1077935 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

V2CoS4

MP-ID

mp-1077935

Elements

Sites

Density

4.6285

g/cm³

Volume

103.71

Å³

Cell a

6.3329

Cell b

6.3329

Cell c

5.8119

α Angle

64.33

β Angle

64.33

γ Angle

29.85

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
16.20	5.4701	20.2	(1,1,0)
17.07	5.1953	9.7	(0,0,1)
17.50	5.0687	82.1	(1,1,1)
28.51	3.1309	19.4	(1,1,-1)
28.55	3.1262	33.4	(1,0,0)
29.30	3.0480	7.8	(2,2,1)
30.78	2.9047	22.8	(1,1,2)
31.45	2.8444	41.8	(1,0,1)
32.74	2.7350	3.7	(2,2,0)
34.53	2.5977	25.4	(0,0,2)
35.35	2.5388	82.0	(1,0,-1)
35.42	2.5343	41.5	(2,2,2)
35.79	2.5087	20.7	(2,1,1)
36.97	2.4313	38.2	(2,1,0)
42.67	2.1189	38.0	(2,1,2)
44.69	2.0278	17.7	(3,3,1)
44.84	2.0215	34.8	(1,1,-2)
45.68	1.9860	84.6	(2,1,-1)
46.27	1.9623	34.7	(3,3,2)
46.39	1.9573	100.0	(3,2,1)
47.95	1.8971	18.9	(2,2,3)
48.34	1.8829	34.8	(1,0,-2)
50.02	1.8234	1.4	(3,3,0)
52.87	1.7318	19.0	(0,0,3)

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Energy Properties

Formation Energy/atom

-1.09421

eV/atom

Energy/atom

-7.07290

eV/atom

Energy above Hull

0.0487

eV/atom

Uncorrected Energy

-11.4352

eV/atom

Volume/atom

14.82

Å³

c/a Ratio

0.9177

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.3837

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013340

μB/Å³

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

0.6232

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.289%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4358

smaller = more stable mixing

VEC

6.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.001

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.530

Family

S-rich Multi-Component

Matrix Element

S · 0.571

Related Tasks

Related computation task IDs (5)

aaadmtdy aaaeuqvl aaaezcdc aaafcazg aaagblzb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1077935

Reference Citation

The crystal structure and related material properties of V2CoS4 were obtained from the Materials Project database (MP-ID: mp-1077935, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_V2CoS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33293784
_cell_length_b   6.33293784
_cell_length_c   5.81192672
_cell_angle_alpha   64.33384009
_cell_angle_beta   64.33384009
_cell_angle_gamma   29.85045965
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2CoS4
_chemical_formula_sum   'V2 Co1 S4'
_cell_volume   103.71090746
_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  0.25692406  0.25692406  0.68899794  1.0
  V  V1  1  0.74307594  0.74307594  0.31100206  1.0
  Co  Co2  1  -0.00000000  -0.00000000  0.00000000  1.0
  S  S3  1  0.36277521  0.36277521  0.97976841  1.0
  S  S4  1  0.63722479  0.63722479  0.02023159  1.0
  S  S5  1  0.10803149  0.10803149  0.55162818  1.0
  S  S6  1  0.89196851  0.89196851  0.44837182  1.0

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