Ti4NbTe4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201764 · Space group: I4/m (#87)

Materials Project API

Basic Information

Formula

Ti4NbTe4

MP-ID

mp-3201764

Elements

Sites

Density

6.6590

g/cm³

Volume

198.19

Å³

Cell a

7.5065

Cell b

7.5065

Cell c

7.5065

α Angle

93.58

β Angle

93.58

γ Angle

151.06

Space Group

I4/m

Point Group

4/m

Crystal System

Tetragonal

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
12.18	7.2684	20.4	(1,-1,0)
24.49	3.6342	41.7	(2,-2,0)
25.27	3.5242	18.1	(1,0,0)
25.27	3.5242	18.1	(1,0,-1)
27.44	3.2505	64.3	(2,-2,1)
30.76	2.9065	85.5	(1,0,1)
30.76	2.9065	34.3	(1,0,-2)
34.91	2.5698	7.6	(2,-2,2)
35.48	2.5300	85.5	(2,-1,1)
35.48	2.5300	28.5	(2,-1,-2)
37.11	2.4228	9.8	(3,-3,0)
37.11	2.4228	9.8	(0,0,3)
39.19	2.2985	78.9	(3,-3,1)
39.71	2.2699	12.8	(3,-2,0)
39.71	2.2699	11.9	(3,-2,-1)
43.59	2.0764	100.0	(3,-2,1)
44.97	2.0159	8.2	(3,-3,2)
48.53	1.8758	33.5	(1,1,-1)
50.63	1.8029	45.6	(4,-3,0)
51.87	1.7629	25.9	(4,-4,1)
53.49	1.7132	1.1	(3,-3,3)
53.49	1.7132	1.1	(3,-3,-3)
53.89	1.7012	1.3	(3,-4,-1)
53.89	1.7012	8.2	(2,-1,3)

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Energy Properties

Formation Energy/atom

-0.76088

eV/atom

Energy/atom

-20.55577

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.5558

eV/atom

Volume/atom

22.02

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0017

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.444

Element Family

3d-TM

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9650

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0227

J/mol·K

Ω Parameter

30.2460

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.359%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2729

smaller = more stable mixing

VEC

4.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.395

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8783

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.615

Family

Ti-rich Multi-Component

Matrix Element

Ti · 0.444

Related Tasks

Related computation task IDs (1)

aaahaeiu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201764

Reference Citation

The crystal structure and related material properties of Ti4NbTe4 were obtained from the Materials Project database (MP-ID: mp-3201764, 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_Ti4NbTe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.50653773
_cell_length_b   7.50653808
_cell_length_c   7.50653716
_cell_angle_alpha   93.58001732
_cell_angle_beta   93.58000901
_cell_angle_gamma   151.05861218
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti4NbTe4
_chemical_formula_sum   'Ti4 Nb1 Te4'
_cell_volume   198.19229593
_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  0.61356752  0.68303452  0.29660204  1.0
  Ti  Ti1  1  0.38643248  0.31696548  0.70339796  1.0
  Ti  Ti2  1  0.31696548  0.61356752  0.93053300  1.0
  Ti  Ti3  1  0.68303452  0.38643248  0.06946700  1.0
  Nb  Nb4  1  0.00000000  0.00000000  0.00000000  1.0
  Te  Te5  1  0.72012671  0.93561512  0.65574183  1.0
  Te  Te6  1  0.27987329  0.06438488  0.34425817  1.0
  Te  Te7  1  0.06438488  0.72012671  0.78451259  1.0
  Te  Te8  1  0.93561512  0.27987329  0.21548741  1.0

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