V2CrS4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078077 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

V2CrS4

MP-ID

mp-1078077

Elements

Sites

Density

4.2970

g/cm³

Volume

109.03

Å³

Cell a

6.4734

Cell b

6.4734

Cell c

5.8462

α Angle

65.76

β Angle

65.76

γ Angle

29.44

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
15.63	5.6688	40.7	(1,1,0)
16.75	5.2933	3.3	(0,0,1)
17.40	5.0955	77.9	(1,1,1)
27.51	3.2427	21.8	(1,1,-1)
28.25	3.1596	27.4	(1,0,0)
28.73	3.1072	6.7	(2,2,1)
30.62	2.9199	18.7	(1,1,2)
31.20	2.8663	35.7	(1,0,1)
31.57	2.8344	2.4	(2,2,0)
33.87	2.6467	29.3	(0,0,2)
34.75	2.5819	97.0	(1,0,-1)
35.23	2.5478	48.3	(2,2,2)
35.41	2.5346	19.1	(2,1,1)
36.20	2.4814	38.3	(2,1,0)
41.85	2.1585	2.6	(1,0,2)
42.43	2.1306	38.3	(2,1,2)
43.44	2.0830	30.3	(1,1,-2)
43.48	2.0812	16.7	(3,3,1)
44.43	2.0390	92.8	(2,1,-1)
45.52	1.9927	100.0	(3,2,1)
45.64	1.9879	37.1	(3,3,2)
47.34	1.9202	39.4	(1,0,-2)
47.78	1.9038	19.2	(2,2,3)
48.16	1.8896	1.4	(3,3,0)

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Energy Properties

Formation Energy/atom

-1.18531

eV/atom

Energy/atom

-7.52394

eV/atom

Energy above Hull

0.0348

eV/atom

Uncorrected Energy

-11.8607

eV/atom

Volume/atom

15.58

Å³

c/a Ratio

0.9031

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0378

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.027860

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

0.5632

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.536%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4653

smaller = more stable mixing

VEC

5.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.324

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.539

Family

S-rich Multi-Component

Matrix Element

S · 0.571

Related Tasks

Related computation task IDs (5)

aaadmpox aaadrbtv aaaeuskp aaafijtk aaagaxzp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078077

Reference Citation

The crystal structure and related material properties of V2CrS4 were obtained from the Materials Project database (MP-ID: mp-1078077, 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_V2CrS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47339498
_cell_length_b   6.47339498
_cell_length_c   5.84622050
_cell_angle_alpha   65.75947527
_cell_angle_beta   65.75947527
_cell_angle_gamma   29.44152766
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2CrS4
_chemical_formula_sum   'V2 Cr1 S4'
_cell_volume   109.03033656
_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  0.25888783  0.25888783  0.68167864  1.0
  V  V1  1  0.74111217  0.74111217  0.31832136  1.0
  Cr  Cr2  1  -0.00000000  0.00000000  -0.00000000  1.0
  S  S3  1  0.36051132  0.36051132  0.98282680  1.0
  S  S4  1  0.63948868  0.63948868  0.01717320  1.0
  S  S5  1  0.11069213  0.11069213  0.54808666  1.0
  S  S6  1  0.88930787  0.88930787  0.45191334  1.0

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