Ta8AlFeTe8

High-Entropy Materials HEA

MP-ID: mp-3293750 · Space group: P2_12_12 (#18)

Materials Project API

Basic Information

Formula

Ta8AlFeTe8

MP-ID

mp-3293750

Elements

Sites

Density

8.2435

g/cm³

Volume

1,027.81

Å³

Cell a

4.8449

Cell b

10.9740

Cell c

19.3313

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P2_12_12

Point Group

222

Crystal System

Orthorhombic

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
9.15	9.6656	56.4	(0,0,2)
9.27	9.5435	100.0	(0,1,1)
15.95	5.5566	9.6	(0,1,3)
16.15	5.4870	5.4	(0,2,0)
18.36	4.8328	4.9	(0,0,4)
18.59	4.7717	6.9	(0,2,2)
24.55	3.6267	2.9	(0,2,4)
24.95	3.5693	6.7	(1,2,1)
27.30	3.2665	2.6	(1,1,4)
27.69	3.2219	2.0	(0,0,6)
28.24	3.1605	1.3	(0,2,5)
30.65	2.9167	1.4	(0,3,4)
32.03	2.7947	12.4	(1,3,2)
32.64	2.7435	2.7	(0,4,0)
32.98	2.7163	1.7	(0,4,1)
33.40	2.6828	1.5	(1,0,6)
33.73	2.6572	4.7	(0,3,5)
33.86	2.6471	10.9	(1,2,5)
34.41	2.6061	25.4	(1,1,6)
35.94	2.4988	11.4	(1,3,4)
37.11	2.4225	22.3	(2,0,0)
37.21	2.4164	1.1	(0,0,8)
37.68	2.3873	2.7	(1,4,0)
37.70	2.3859	1.6	(0,4,4)

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Energy Properties

Formation Energy/atom

-0.42573

eV/atom

Energy/atom

-34.49340

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.4934

eV/atom

Volume/atom

28.55

Å³

c/a Ratio

3.9900

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0699

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003960

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ta · 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

1.0420

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6630

J/mol·K

Ω Parameter

4.8000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.388%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2863

smaller = more stable mixing

VEC

4.611

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.494

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7516

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkks

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293750

Reference Citation

The crystal structure and related material properties of Ta8AlFeTe8 were obtained from the Materials Project database (MP-ID: mp-3293750, 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_Ta8AlFeTe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84493906
_cell_length_b   10.97396927
_cell_length_c   19.33128277
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta8AlFeTe8
_chemical_formula_sum   'Ta16 Al2 Fe2 Te16'
_cell_volume   1027.80974678
_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  0.49889380  0.59693308  0.60691269  1.0
  Ta  Ta1  1  0.49889380  0.40306692  0.39308731  1.0
  Ta  Ta2  1  0.50110620  0.09693308  0.89308731  1.0
  Ta  Ta3  1  0.50110620  0.90306692  0.10691269  1.0
  Ta  Ta4  1  0.00110972  0.29791089  0.46322075  1.0
  Ta  Ta5  1  0.00110972  0.70208911  0.53677925  1.0
  Ta  Ta6  1  0.99889028  0.79791089  0.03677925  1.0
  Ta  Ta7  1  0.99889028  0.20208911  0.96322075  1.0
  Ta  Ta8  1  0.49902155  0.31127681  0.55504747  1.0
  Ta  Ta9  1  0.49902155  0.68872319  0.44495253  1.0
  Ta  Ta10  1  0.50097845  0.81127681  0.94495253  1.0
  Ta  Ta11  1  0.50097845  0.18872319  0.05504747  1.0
  Ta  Ta12  1  0.00119338  0.43503930  0.61435147  1.0
  Ta  Ta13  1  0.00119338  0.56496070  0.38564853  1.0
  Ta  Ta14  1  0.99880662  0.93503930  0.88564853  1.0
  Ta  Ta15  1  0.99880662  0.06496070  0.11435147  1.0
  Al  Al16  1  0.25021668  0.50000000  0.50000000  1.0
  Al  Al17  1  0.74978332  0.00000000  0.00000000  1.0
  Fe  Fe18  1  0.75009880  0.50000000  0.50000000  1.0
  Fe  Fe19  1  0.24990120  0.00000000  0.00000000  1.0
  Te  Te20  1  0.99509634  0.66526954  0.68269897  1.0
  Te  Te21  1  0.99509634  0.33473046  0.31730103  1.0
  Te  Te22  1  0.00490366  0.16526954  0.81730103  1.0
  Te  Te23  1  0.00490366  0.83473046  0.18269897  1.0
  Te  Te24  1  0.50527406  0.38960332  0.69573569  1.0
  Te  Te25  1  0.50527406  0.61039668  0.30426431  1.0
  Te  Te26  1  0.49472594  0.88960332  0.80426431  1.0
  Te  Te27  1  0.49472594  0.11039668  0.19573569  1.0
  Te  Te28  1  0.50481538  0.15468217  0.43693759  1.0
  Te  Te29  1  0.50481538  0.84531783  0.56306241  1.0
  Te  Te30  1  0.49518462  0.65468217  0.06306241  1.0
  Te  Te31  1  0.49518462  0.34531783  0.93693759  1.0
  Te  Te32  1  0.00519321  0.32278557  0.09411576  1.0
  Te  Te33  1  0.00519321  0.67721443  0.90588424  1.0
  Te  Te34  1  0.99480679  0.82278557  0.40588424  1.0
  Te  Te35  1  0.99480679  0.17721443  0.59411576  1.0

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