Hf4NbTe4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203007 · Space group: I4/m (#87)

Materials Project API

Basic Information

Formula

Hf4NbTe4

MP-ID

mp-3203007

Elements

Sites

Density

10.1644

g/cm³

Volume

215.20

Å³

Cell a

7.7253

Cell b

7.7253

Cell c

7.7253

α Angle

93.55

β Angle

93.55

γ Angle

151.19

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
11.83	7.4824	30.0	(0,0,1)
16.76	5.2908	8.8	(1,-1,1)
23.78	3.7412	5.3	(0,0,2)
23.78	3.7412	5.3	(2,-2,0)
24.64	3.6129	3.9	(1,0,0)
26.64	3.3462	3.6	(1,-1,2)
29.95	2.9836	38.5	(1,0,1)
34.51	2.5989	100.0	(2,-1,1)
36.01	2.4941	23.7	(0,0,3)
38.03	2.3661	47.9	(1,-1,3)
38.60	2.3326	17.5	(1,0,2)
38.60	2.3326	3.2	(2,-3,1)
42.35	2.1344	11.9	(2,-1,2)
42.35	2.1344	35.6	(2,-1,-3)
43.61	2.0752	4.6	(2,-2,3)
47.30	1.9219	20.1	(1,1,-1)
48.93	1.8615	1.8	(2,0,-1)
49.14	1.8539	1.8	(1,0,3)
49.14	1.8539	3.5	(4,-3,0)
50.28	1.8147	4.9	(1,-1,4)
50.28	1.8147	4.9	(4,-4,1)
50.52	1.8064	1.1	(2,0,0)
52.29	1.7496	4.0	(2,-1,3)
52.29	1.7496	1.3	(3,-4,-1)

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Energy Properties

Formation Energy/atom

-0.74084

eV/atom

Energy/atom

-34.85291

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.8529

eV/atom

Volume/atom

23.91

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Hf · 0.444

Element Family

5d-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

17.6727

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.052%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3784

smaller = more stable mixing

VEC

4.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.790

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8783

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.450

Family

Hf-rich Multi-Component

Matrix Element

Hf · 0.444

Related Tasks

Related computation task IDs (1)

aaahagep

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203007

Reference Citation

The crystal structure and related material properties of Hf4NbTe4 were obtained from the Materials Project database (MP-ID: mp-3203007, 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_Hf4NbTe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.72525763
_cell_length_b   7.72525730
_cell_length_c   7.72525787
_cell_angle_alpha   93.54848186
_cell_angle_beta   93.54848528
_cell_angle_gamma   151.18894348
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf4NbTe4
_chemical_formula_sum   'Hf4 Nb1 Te4'
_cell_volume   215.20012257
_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
  Hf  Hf0  1  0.68369412  0.37849943  0.06219354  1.0
  Hf  Hf1  1  0.37849943  0.31630588  0.69480731  1.0
  Hf  Hf2  1  0.62150057  0.68369412  0.30519269  1.0
  Hf  Hf3  1  0.31630588  0.62150057  0.93780646  1.0
  Nb  Nb4  1  0.00000000  0.00000000  0.00000000  1.0
  Te  Te5  1  0.94273315  0.28449563  0.22722879  1.0
  Te  Te6  1  0.28449563  0.05726685  0.34176348  1.0
  Te  Te7  1  0.71550437  0.94273315  0.65823652  1.0
  Te  Te8  1  0.05726685  0.71550437  0.77277121  1.0

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