TiVW
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-631373 · Space group: F-43m (#216)
Basic Information
Formula
TiVW
MP-ID
mp-631373
Elements
3
Sites
3
Density
8.6315
g/cm³
Volume
54.38
ų
Cell a
4.2525
Å
Cell b
4.2525
Å
Cell c
4.2525
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 10)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.66 | 3.4721 | 63.0 | (1,1,1) |
| 29.71 | 3.0070 | 57.9 | (1,1,0) |
| 42.52 | 2.1262 | 100.0 | (2,1,1) |
| 50.32 | 1.8133 | 32.0 | (2,2,1) |
| 52.73 | 1.7361 | 15.9 | (2,2,2) |
| 61.70 | 1.5035 | 16.1 | (2,2,0) |
| 67.94 | 1.3797 | 13.4 | (3,2,2) |
| 69.96 | 1.3448 | 20.5 | (3,2,1) |
| 77.81 | 1.2276 | 32.4 | (3,3,2) |
| 83.53 | 1.1574 | 10.5 | (3,3,3) |
Energy Properties
Formation Energy/atom
1.12290
eV/atom
Energy/atom
-25.00881
eV/atom
Energy above Hull
1.1639
eV/atom
Uncorrected Energy
-8.8610
eV/atom
Volume/atom
18.13
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.6862
μB
Mag. Ordering
FiM
Mag. Sites
2
Magnetization/Volume
0.012620
μB/ų
Elastic Properties
KVRH
103.767
GPa
GVRH
-10.839
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
0.554
Pugh Ratio K/G
-9.573
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.023
Lame λ
110.993
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
5.9515
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
3.824%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3672
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.000
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
1
Phase Tendency
SS
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.395
Family
Ti-rich Multi-Component
Matrix Element
Ti · 0.333
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0230
Homogeneous Poisson ν
0.5540
Homogeneity
0.5540
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-631373
Reference Citation
The crystal structure and related material properties of TiVW were obtained from the Materials Project database (MP-ID: mp-631373, 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_TiVW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25247796
_cell_length_b 4.25247796
_cell_length_c 4.25247796
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiVW
_chemical_formula_sum 'Ti1 V1 W1'
_cell_volume 54.37649562
_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 0.75000000 0.75000000 0.75000000 1.0
V V1 1 0.00000000 0.00000000 0.00000000 1.0
W W2 1 0.50000000 0.50000000 0.50000000 1.0
