TaFeTe3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-8848 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

TaFeTe3

MP-ID

mp-8848

Elements

Sites

Density

7.4331

g/cm³

Volume

276.83

Å³

Cell a

3.5379

Cell b

8.0654

Cell c

10.3900

α Angle

69.02

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/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
11.75	7.5310	100.0	(0,1,0)
12.02	7.3606	8.0	(0,1,1)
17.86	4.9670	3.3	(0,1,2)
18.29	4.8507	8.5	(0,0,2)
23.63	3.7655	3.2	(0,2,0)
25.15	3.5415	1.5	(0,1,-2)
25.80	3.4532	2.6	(0,1,3)
26.82	3.3238	9.4	(1,0,1)
27.58	3.2338	12.6	(0,0,3)
27.86	3.2022	4.1	(1,1,0)
27.98	3.1887	2.3	(1,1,1)
29.26	3.0520	42.7	(0,2,3)
30.71	2.9118	63.3	(1,1,-1)
31.03	2.8817	3.7	(1,1,2)
31.29	2.8584	7.7	(1,0,2)
33.82	2.6501	5.6	(0,3,2)
33.86	2.6477	1.9	(0,1,-3)
34.79	2.5784	6.2	(1,2,0)
35.01	2.5631	5.2	(0,2,-2)
35.19	2.5505	5.4	(1,2,2)
35.77	2.5103	2.7	(0,3,0)
35.88	2.5030	20.4	(1,1,-2)
36.17	2.4835	1.6	(0,2,4)
36.63	2.4535	4.9	(0,3,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.51038

eV/atom

Energy/atom

-6.46376

eV/atom

Energy above Hull

0.0201

eV/atom

Uncorrected Energy

-6.2106

eV/atom

Volume/atom

27.68

Å³

c/a Ratio

2.9367

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.8149

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013780

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Te · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

4.7857

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.784%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2373

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.400

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.521

Family

Te-rich Multi-Component

Matrix Element

Te · 0.600

Related Tasks

Related computation task IDs (5)

aaadneir aaadsmkx aaaebydw aaaetyjs aaafcfnd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8848

Reference Citation

The crystal structure and related material properties of TaFeTe3 were obtained from the Materials Project database (MP-ID: mp-8848, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_TaFeTe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.53794200
_cell_length_b   8.06544000
_cell_length_c   10.38994936
_cell_angle_alpha   69.02490630
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFeTe3
_chemical_formula_sum   'Ta2 Fe2 Te6'
_cell_volume   276.83204664
_cell_formula_units_Z   2
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
  Ta  Ta0  1  0.75000000  0.96992800  0.70412600  1.0
  Ta  Ta1  1  0.25000000  0.03007200  0.29587400  1.0
  Fe  Fe2  1  0.25000000  0.97822700  0.91263100  1.0
  Fe  Fe3  1  0.75000000  0.02177300  0.08736900  1.0
  Te  Te4  1  0.25000000  0.20008900  0.50293600  1.0
  Te  Te5  1  0.75000000  0.79991100  0.49706400  1.0
  Te  Te6  1  0.25000000  0.77105000  0.17322800  1.0
  Te  Te7  1  0.75000000  0.22895000  0.82677200  1.0
  Te  Te8  1  0.75000000  0.29874100  0.16012200  1.0
  Te  Te9  1  0.25000000  0.70125900  0.83987800  1.0

Get direct link