Basic Information
Formula
Ti2VS4
MP-ID
mp-1025368
Elements
3
Sites
7
Density
3.7772
g/cm³
Volume
120.87
ų
Cell a
3.4473
Å
Cell b
6.0651
Å
Cell c
6.6984
Å
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
mC
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
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) |
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
ų
c/a Ratio
1.9431
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.1211
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.009280
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000
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
0
Phase Tendency
AM
Related Tasks
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
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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
