Ti2VS4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1025368 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Ti2VS4

MP-ID

mp-1025368

Elements

Sites

Density

3.7772

g/cm³

Volume

120.87

Å³

Cell a

3.4473

Cell b

6.0651

Cell c

6.6984

α Angle

115.77

β Angle

104.91

γ Angle

90.00

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
15.33	5.7808	33.2	(0,0,1)
16.36	5.4167	13.5	(0,1,0)
16.65	5.3246	49.4	(0,1,-1)
26.99	3.3036	20.5	(1,0,-1)
27.16	3.2837	11.4	(0,1,1)
27.68	3.2223	8.8	(0,1,-2)
29.46	3.0319	18.1	(0,2,-1)
29.81	2.9969	32.9	(1,1,-1)
33.08	2.7083	14.7	(0,2,0)
33.54	2.6719	100.0	(1,-1,-1)
33.66	2.6623	52.7	(0,2,-2)
33.83	2.6495	19.9	(1,1,-2)
34.92	2.5694	11.4	(1,0,-2)
34.92	2.5694	11.4	(1,0,1)
40.50	2.2272	15.8	(1,2,-2)
42.11	2.1457	6.3	(0,1,-3)
42.77	2.1142	36.4	(0,2,1)
43.26	2.0912	84.1	(1,-1,-2)
43.72	2.0706	40.1	(0,2,-3)
43.73	2.0698	85.0	(1,1,-3)
45.73	1.9841	7.2	(0,3,-2)
45.98	1.9738	18.2	(1,-2,-1)
47.17	1.9269	1.2	(0,0,3)
50.55	1.8056	10.7	(0,3,0)

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Energy Properties

Formation Energy/atom

-1.57399

eV/atom

Energy/atom

-7.49178

eV/atom

Energy above Hull

0.0184

eV/atom

Uncorrected Energy

-11.8213

eV/atom

Volume/atom

17.27

Å³

c/a Ratio

1.9431

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.1211

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.009280

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

0.1783

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.696%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5006

smaller = more stable mixing

VEC

5.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-48.499

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.550

Family

S-rich Multi-Component

Matrix Element

S · 0.571

Related Tasks

Related computation task IDs (5)

aaadonlf aaaduqvi aaaekvet aaaesnva aaafbmhv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025368

Reference Citation

The crystal structure and related material properties of Ti2VS4 were obtained from the Materials Project database (MP-ID: mp-1025368, 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_Ti2VS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44731583
_cell_length_b   6.06510813
_cell_length_c   6.69839510
_cell_angle_alpha   115.76847403
_cell_angle_beta   104.91133771
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2VS4
_chemical_formula_sum   'Ti2 V1 S4'
_cell_volume   120.86681736
_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
  Ti  Ti0  1  0.25699132  0.28661951  0.51398463  1.0
  Ti  Ti1  1  0.74301241  0.71339227  0.48602283  1.0
  V  V2  1  0.00001674  0.00002324  0.00003448  1.0
  S  S3  1  0.11697074  0.44807253  0.23393948  1.0
  S  S4  1  0.88302209  0.55192574  0.76604717  1.0
  S  S5  1  0.36609035  0.02383927  0.73218070  1.0
  S  S6  1  0.63389636  0.97612743  0.26779071  1.0

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