Ti(VTe2)2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-1025282 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Ti(VTe2)2

MP-ID

mp-1025282

Elements

Sites

Density

6.4666

g/cm³

Volume

169.52

Å³

Cell a

7.2314

Cell b

7.2314

Cell c

7.0298

α Angle

61.13

β Angle

61.13

γ Angle

32.23

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
14.63	6.0568	1.5	(1,1,1)
14.75	6.0063	3.5	(1,1,0)
23.36	3.8077	4.2	(1,0,0)
25.34	3.5149	2.4	(1,1,2)
25.55	3.4863	7.2	(1,0,1)
29.39	3.0389	50.1	(0,0,2)
29.50	3.0284	33.6	(2,2,2)
29.60	3.0178	59.6	(1,0,-1)
29.65	3.0126	100.0	(2,1,1)
29.75	3.0032	24.3	(2,2,0)
31.56	2.8351	3.4	(2,1,0)
34.71	2.5844	3.5	(1,0,2)
39.14	2.3016	3.0	(1,1,3)
39.39	2.2877	12.5	(1,1,-2)
39.55	2.2788	14.1	(3,3,2)
39.57	2.2776	30.2	(2,1,-1)
39.59	2.2762	5.8	(2,2,-1)
39.65	2.2731	31.3	(3,2,1)
40.84	2.2098	3.0	(1,0,-2)
40.95	2.2037	1.2	(3,2,2)
44.78	2.0238	53.7	(2,1,3)
45.17	2.0074	28.0	(1,-1,0)
51.46	1.7756	1.2	(4,3,2)
52.04	1.7574	1.1	(2,2,4)

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Energy Properties

Formation Energy/atom

-0.67910

eV/atom

Energy/atom

-6.19860

eV/atom

Energy above Hull

0.0421

eV/atom

Uncorrected Energy

-5.9575

eV/atom

Volume/atom

24.22

Å³

c/a Ratio

0.9721

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0065

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.023630

μB/Å³

Elastic Properties

K_VRH

53.833

GPa

G_VRH

136.526

GPa

Young's Modulus E

221.949

GPa

Poisson Ratio ν

-0.187

Pugh Ratio K/G

0.394

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-4.396

Lame λ

-37.184

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Te · 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

31.9732

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.941%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2490

smaller = more stable mixing

VEC

4.286

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

Related Tasks

Related computation task IDs (5)

aaadmjnb aaaeabmb aaaeushq aaaezqqn aaafwxmk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025282

Reference Citation

The crystal structure and related material properties of Ti(VTe2)2 were obtained from the Materials Project database (MP-ID: mp-1025282, 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_Ti(VTe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.23139895
_cell_length_b   7.23139895
_cell_length_c   7.02980116
_cell_angle_alpha   61.13405731
_cell_angle_beta   61.13405731
_cell_angle_gamma   32.23320410
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti(VTe2)2
_chemical_formula_sum   'Ti1 V2 Te4'
_cell_volume   169.51728376
_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  0.00000000  0.00000000  0.00000000  1.0
  V  V1  1  0.24399700  0.24399700  0.78538800  1.0
  V  V2  1  0.75600300  0.75600300  0.21461200  1.0
  Te  Te3  1  0.11582500  0.11582500  0.22876500  1.0
  Te  Te4  1  0.88417500  0.88417500  0.77123500  1.0
  Te  Te5  1  0.36614000  0.36614000  0.30573100  1.0
  Te  Te6  1  0.63386000  0.63386000  0.69426900  1.0

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