Ti3(NbTe2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3200728 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Ti3(NbTe2)2

MP-ID

mp-3200728

Elements

Sites

Density

7.0629

g/cm³

Volume

197.45

Å³

Cell a

7.5178

Cell b

7.5178

Cell c

7.5214

α Angle

91.85

β Angle

95.17

γ Angle

151.34

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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
12.15	7.2841	10.9	(0,0,1)
12.16	7.2804	28.0	(1,-1,0)
16.95	5.2306	3.2	(1,-1,-1)
17.49	5.0717	1.6	(1,-1,1)
24.44	3.6421	32.2	(0,0,2)
24.45	3.6402	24.9	(2,-2,0)
25.40	3.5062	23.0	(0,1,0)
25.50	3.4938	14.7	(1,0,0)
27.04	3.2982	7.0	(1,-1,-2)
27.04	3.2971	24.5	(2,-2,-1)
27.72	3.2178	32.2	(1,-1,2)
27.73	3.2168	2.6	(2,-2,1)
30.77	2.9055	50.3	(0,1,1)
30.78	2.9050	8.6	(1,-2,0)
31.00	2.8843	24.5	(1,0,1)
31.01	2.8839	81.6	(2,-1,0)
34.29	2.6153	9.4	(2,-2,-2)
35.27	2.5446	47.4	(1,-2,-1)
35.27	2.5446	47.4	(2,-1,-2)
35.40	2.5359	1.3	(2,-2,2)
35.88	2.5025	100.0	(2,-1,1)
37.02	2.4280	16.9	(0,0,3)
37.04	2.4268	22.6	(3,-3,0)
38.73	2.3249	62.2	(1,-1,-3)

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Energy Properties

Formation Energy/atom

-0.69093

eV/atom

Energy/atom

-21.79653

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.7965

eV/atom

Volume/atom

21.94

Å³

c/a Ratio

1.0005

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Te · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0609

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8200

J/mol·K

Ω Parameter

23.5057

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.297%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2672

smaller = more stable mixing

VEC

4.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.593

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9656

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.482

Family

Te-rich Multi-Component

Matrix Element

Te · 0.444

Related Tasks

Related computation task IDs (1)

aaahacuy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3200728

Reference Citation

The crystal structure and related material properties of Ti3(NbTe2)2 were obtained from the Materials Project database (MP-ID: mp-3200728, 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_Ti3(NbTe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.51777963
_cell_length_b   7.51777966
_cell_length_c   7.52135562
_cell_angle_alpha   91.85032285
_cell_angle_beta   95.17378140
_cell_angle_gamma   151.33940593
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3(NbTe2)2
_chemical_formula_sum   'Ti3 Nb2 Te4'
_cell_volume   197.44761057
_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  0.37405579  0.31089737  0.68495316  1.0
  Ti  Ti1  1  0.31584054  0.61330844  0.92914899  1.0
  Ti  Ti2  1  0.68369807  0.38803115  0.07173022  1.0
  Nb  Nb3  1  0.00077725  0.00012184  0.00089910  1.0
  Nb  Nb4  1  0.62219038  0.68410222  0.30629261  1.0
  Te  Te5  1  0.71661168  0.94037901  0.65699069  1.0
  Te  Te6  1  0.29068384  0.05950290  0.35018674  1.0
  Te  Te7  1  0.06221939  0.72554881  0.78776920  1.0
  Te  Te8  1  0.93392304  0.27810825  0.21203029  1.0

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