Tb2Al14Fe3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3295987 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Tb2Al14Fe3

MP-ID

mp-3295987

Elements

Sites

Density

4.8162

g/cm³

Volume

297.59

Å³

Cell a

6.7114

Cell b

6.7114

Cell c

6.7113

α Angle

83.96

β Angle

83.96

γ Angle

83.96

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
13.33	6.6438	22.5	(1,0,0)
13.33	6.6438	11.2	(0,0,1)
17.96	4.9388	26.7	(0,1,1)
17.96	4.9388	26.7	(1,1,0)
17.96	4.9388	26.7	(1,0,1)
19.78	4.4891	33.9	(1,-1,0)
19.78	4.4891	33.9	(1,0,-1)
19.78	4.4891	33.9	(0,1,-1)
20.84	4.2630	12.7	(1,1,1)
23.92	3.7196	44.1	(1,-1,-1)
23.92	3.7196	44.1	(1,1,-1)
23.92	3.7196	44.1	(1,-1,1)
28.88	3.0912	46.3	(0,2,1)
28.88	3.0912	46.3	(1,2,0)
28.88	3.0912	46.3	(2,1,0)
28.88	3.0912	46.3	(0,1,2)
28.88	3.0912	46.3	(2,0,1)
28.88	3.0912	46.3	(1,0,2)
30.22	2.9570	25.6	(1,2,1)
30.22	2.9570	25.6	(2,1,1)
30.22	2.9570	25.6	(1,1,2)
31.23	2.8642	19.3	(2,0,-1)
31.23	2.8641	6.4	(1,0,-2)
31.23	2.8641	6.4	(0,2,-1)

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Energy Properties

Formation Energy/atom

-0.35766

eV/atom

Energy/atom

-10.88094

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.8809

eV/atom

Volume/atom

15.66

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.8253

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.006130

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.737

Element Family

PostTransition-Noble

Solute Fraction

0.263

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7534

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.2641

J/mol·K

Ω Parameter

1.4014

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.607%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1862

smaller = more stable mixing

VEC

4.421

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.119

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6858

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.747

Family

Al-based Alloy

Matrix Element

Al · 0.737

Related Tasks

Related computation task IDs (1)

aaahfnst

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295987

Reference Citation

The crystal structure and related material properties of Tb2Al14Fe3 were obtained from the Materials Project database (MP-ID: mp-3295987, 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

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Raw CIF Data

# generated using pymatgen
data_Tb2Al14Fe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71134791
_cell_length_b   6.71135299
_cell_length_c   6.71132941
_cell_angle_alpha   83.96098272
_cell_angle_beta   83.96129096
_cell_angle_gamma   83.96119172
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2Al14Fe3
_chemical_formula_sum   'Tb2 Al14 Fe3'
_cell_volume   297.59010179
_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
  Tb  Tb0  1  0.65827321  0.65826177  0.65826811  1.0
  Tb  Tb1  1  0.34172679  0.34173823  0.34173189  1.0
  Al  Al2  1  0.29468909  0.70529156  0.00002267  1.0
  Al  Al3  1  0.70530929  0.99999980  0.29469416  1.0
  Al  Al4  1  0.99997827  0.29470534  0.70530861  1.0
  Al  Al5  1  0.29469071  0.00000020  0.70530584  1.0
  Al  Al6  1  0.00002173  0.70529466  0.29469139  1.0
  Al  Al7  1  0.70531091  0.29470844  0.99997733  1.0
  Al  Al8  1  0.34399130  0.34399196  0.86058149  1.0
  Al  Al9  1  0.34399223  0.86058264  0.34399514  1.0
  Al  Al10  1  0.86058351  0.34399095  0.34399172  1.0
  Al  Al11  1  0.65600870  0.65600804  0.13941851  1.0
  Al  Al12  1  0.65600777  0.13941736  0.65600486  1.0
  Al  Al13  1  0.13941649  0.65600905  0.65600828  1.0
  Al  Al14  1  0.89488927  0.89489043  0.89488632  1.0
  Al  Al15  1  0.10511073  0.10510957  0.10511368  1.0
  Fe  Fe16  1  0.00000000  0.00000000  0.50000000  1.0
  Fe  Fe17  1  0.00000000  0.50000000  0.00000000  1.0
  Fe  Fe18  1  0.50000000  0.00000000  0.00000000  1.0

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