Ti2VTe4

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025219 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Ti2VTe4

MP-ID

mp-1025219

Elements

Sites

Density

6.2311

g/cm³

Volume

175.11

Å³

Cell a

3.9225

Cell b

6.9332

Cell c

7.5234

α Angle

116.54

β Angle

105.11

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
13.75	6.4388	1.8	(0,0,1)
14.41	6.1462	1.3	(0,1,0)
14.61	6.0628	1.5	(0,1,-1)
23.71	3.7523	2.4	(1,0,0)
23.71	3.7523	2.4	(1,0,-1)
25.70	3.4662	2.2	(0,2,-1)
26.10	3.4139	9.0	(1,-1,0)
27.71	3.2194	28.7	(0,0,2)
29.06	3.0731	40.2	(0,2,0)
29.47	3.0314	53.1	(0,2,-2)
29.52	3.0263	100.0	(1,1,0)
29.72	3.0061	60.8	(1,-1,1)
30.88	2.8956	7.9	(1,0,1)
35.34	2.5401	3.9	(1,-2,1)
37.45	2.4015	8.3	(0,1,-3)
37.83	2.3784	15.2	(0,2,1)
38.27	2.3517	31.6	(1,1,1)
38.47	2.3398	11.2	(0,2,-3)
38.59	2.3328	38.2	(1,-1,2)
39.74	2.2680	2.5	(0,3,-2)
40.37	2.2344	3.4	(1,2,0)
40.83	2.2102	2.5	(1,-2,2)
41.97	2.1529	1.1	(1,0,2)
44.21	2.0487	2.5	(0,3,0)

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Energy Properties

Formation Energy/atom

-0.84375

eV/atom

Energy/atom

-6.19348

eV/atom

Energy above Hull

0.0095

eV/atom

Uncorrected Energy

-21.0380

eV/atom

Volume/atom

25.02

Å³

c/a Ratio

1.9180

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0070

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.005750

μB/Å³

Elastic Properties

K_VRH

46.041

GPa

G_VRH

33.076

GPa

Young's Modulus E

80.057

GPa

Poisson Ratio ν

0.210

Pugh Ratio K/G

1.392

Vickers Hardness Est.

7.517

GPa

Ductility

Ductile

Anisotropy

1.509

Lame λ

23.990

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Te · 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

31.1319

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.992%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2637

smaller = more stable mixing

VEC

4.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.327

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.556

Family

Te-rich Multi-Component

Matrix Element

Te · 0.571

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.5090

Homogeneous Poisson ν

0.2100

Debye Temperature

427.2

Sound Velocity

2,546.3

m/s

Homogeneity

0.2100

Related Tasks

Related computation task IDs (5)

aaadodid aaadvqmt aaaelnsg aaaeqejz aaafbals

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025219

Reference Citation

The crystal structure and related material properties of Ti2VTe4 were obtained from the Materials Project database (MP-ID: mp-1025219, 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_Ti2VTe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92248809
_cell_length_b   6.93323245
_cell_length_c   7.52342903
_cell_angle_alpha   116.53606071
_cell_angle_beta   105.11069884
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2VTe4
_chemical_formula_sum   'Ti2 V1 Te4'
_cell_volume   175.10624836
_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  0.25192779  0.29564277  0.50385657  1.0
  Ti  Ti1  1  0.74807221  0.70435623  0.49614343  1.0
  V  V2  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Te  Te3  1  0.11062237  0.45212406  0.22124474  1.0
  Te  Te4  1  0.88937763  0.54787594  0.77875526  1.0
  Te  Te5  1  0.36476862  0.02785345  0.72953724  1.0
  Te  Te6  1  0.63523138  0.97214655  0.27046276  1.0

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