TaFeO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-761390 · Space group: I4_1md (#109)

Materials Project API

Basic Information

Formula

TaFeO4

MP-ID

mp-761390

Elements

Sites

Density

7.4970

g/cm³

Volume

266.49

Å³

Cell a

5.5820

Cell b

8.9931

Cell c

5.5820

α Angle

86.07

β Angle

72.65

γ Angle

86.07

Space Group

I4_1md

Point Group

4mm

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
19.81	4.4809	26.0	(1,0,1)
19.82	4.4802	23.2	(0,2,0)
19.83	4.4770	24.3	(1,-1,0)
19.83	4.4770	24.3	(0,1,-1)
26.92	3.3124	100.0	(1,2,1)
26.97	3.3066	99.7	(1,0,-1)
33.66	2.6630	5.8	(1,1,2)
33.66	2.6630	5.8	(2,1,1)
33.66	2.6626	7.2	(0,3,1)
33.66	2.6626	7.2	(1,3,0)
33.69	2.6606	6.9	(0,0,2)
33.69	2.6606	6.9	(2,0,0)
33.69	2.6605	6.2	(1,-2,-1)
33.69	2.6605	6.2	(1,2,-1)
35.19	2.5504	76.9	(2,-1,1)
35.19	2.5501	38.6	(1,-3,0)
35.19	2.5501	38.6	(0,3,-1)
38.47	2.3402	22.4	(0,2,2)
38.47	2.3402	22.4	(2,2,0)
40.25	2.2405	1.8	(2,0,2)
40.26	2.2401	1.9	(0,4,0)
40.29	2.2385	1.9	(2,-2,0)
40.29	2.2385	1.9	(0,2,-2)
43.60	2.0758	4.0	(2,2,2)

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Energy Properties

Formation Energy/atom

-2.67398

eV/atom

Energy/atom

-9.36212

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.9757

eV/atom

Volume/atom

11.10

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

AFM

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

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

3.8374

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.526%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8421

smaller = more stable mixing

VEC

4.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.667

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.586

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (6)

aaaclslg aaadqekc aaadvcdf aaaeplof aaafaynm aaagbgxo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-761390

Reference Citation

The crystal structure and related material properties of TaFeO4 were obtained from the Materials Project database (MP-ID: mp-761390, 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_TaFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58200642
_cell_length_b   8.99306784
_cell_length_c   5.58200880
_cell_angle_alpha   86.06701346
_cell_angle_beta   72.64962745
_cell_angle_gamma   86.06706025
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFeO4
_chemical_formula_sum   'Ta4 Fe4 O16'
_cell_volume   266.49229510
_cell_formula_units_Z   4
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  0.12953237  0.37179032  0.12952647  1.0
  Ta  Ta1  1  0.62953231  0.87179144  0.62952808  1.0
  Ta  Ta2  1  0.50678438  0.49746313  0.50678301  1.0
  Ta  Ta3  1  0.00678045  0.99746305  0.00678271  1.0
  Fe  Fe4  1  0.37495427  0.13002073  0.37495844  1.0
  Fe  Fe5  1  0.24745665  0.74899393  0.24745187  1.0
  Fe  Fe6  1  0.87495460  0.63001933  0.87495773  1.0
  Fe  Fe7  1  0.74745783  0.24899474  0.74745302  1.0
  O  O8  1  0.27793975  0.52343159  0.27794031  1.0
  O  O9  1  0.77793852  0.02343158  0.77793918  1.0
  O  O10  1  0.80443170  0.49718767  0.19848784  1.0
  O  O11  1  0.30442801  0.99718620  0.69848418  1.0
  O  O12  1  0.19848461  0.49718682  0.80443190  1.0
  O  O13  1  0.69848294  0.99718654  0.30442847  1.0
  O  O14  1  0.97536581  0.22103419  0.97536686  1.0
  O  O15  1  0.47536539  0.72103456  0.47536624  1.0
  O  O16  1  0.02241109  0.77839953  0.02241148  1.0
  O  O17  1  0.52241277  0.27839983  0.52241308  1.0
  O  O18  1  0.54684295  0.75290252  0.94565500  1.0
  O  O19  1  0.04684057  0.25290263  0.44565662  1.0
  O  O20  1  0.44565565  0.25290296  0.04684312  1.0
  O  O21  1  0.94565509  0.75290213  0.54684343  1.0
  O  O22  1  0.72014433  0.47868846  0.72014658  1.0
  O  O23  1  0.22014397  0.97868713  0.22014537  1.0

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