Tb4Al6ReTc

High-Entropy Materials HEA

MP-ID: mp-3294710 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Tb4Al6ReTc

MP-ID

mp-3294710

Elements

Sites

Density

7.6777

g/cm³

Volume

233.97

Å³

Cell a

5.5105

Cell b

5.5105

Cell c

8.8971

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
9.94	8.8971	3.6	(0,0,0,1)
19.96	4.4486	47.4	(0,0,0,2)
21.13	4.2055	14.7	(1,0,-1,1)
32.50	2.7553	27.4	(1,1,-2,0)
32.50	2.7553	54.8	(2,-1,-1,0)
35.64	2.5189	43.2	(1,0,-1,3)
38.43	2.3424	100.0	(2,-1,-1,2)
39.08	2.3047	9.3	(2,0,-2,1)
39.08	2.3047	4.7	(2,-2,0,1)
40.56	2.2243	7.8	(0,0,0,4)
44.96	2.0161	4.8	(1,0,-1,4)
49.00	1.8591	2.5	(2,0,-2,3)
49.00	1.8591	4.9	(2,-2,0,3)
51.71	1.7678	2.2	(3,-1,-2,1)
52.90	1.7307	6.2	(2,-1,-1,4)
52.90	1.7307	3.1	(1,-2,1,4)
55.08	1.6673	13.0	(1,0,-1,5)
57.98	1.5908	5.3	(3,0,-3,0)
57.98	1.5908	10.6	(3,-3,0,0)
60.03	1.5411	6.6	(2,1,-3,3)
60.03	1.5411	13.3	(3,-1,-2,3)
61.95	1.4979	16.5	(3,0,-3,2)
61.95	1.4979	8.3	(3,-3,0,2)
65.43	1.4265	9.4	(2,0,-2,5)

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Energy Properties

Formation Energy/atom

-0.54624

eV/atom

Energy/atom

-20.85237

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.8524

eV/atom

Volume/atom

19.50

Å³

c/a Ratio

1.6146

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0013

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

21.0879

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.562%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2931

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.667

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflvq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294710

Reference Citation

The crystal structure and related material properties of Tb4Al6ReTc were obtained from the Materials Project database (MP-ID: mp-3294710, 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_Tb4Al6ReTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51052074
_cell_length_b   5.51052030
_cell_length_c   8.89712771
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999086
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb4Al6ReTc
_chemical_formula_sum   'Tb4 Al6 Re1 Tc1'
_cell_volume   233.97300053
_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  0.66666500  0.33333300  0.05141097  1.0
  Tb  Tb1  1  0.66666500  0.33333300  0.44894412  1.0
  Tb  Tb2  1  0.33333400  0.66666700  0.55105588  1.0
  Tb  Tb3  1  0.33333400  0.66666700  0.94859003  1.0
  Al  Al4  1  0.16120770  0.32241540  0.25021314  1.0
  Al  Al5  1  0.16120770  0.83879230  0.25021314  1.0
  Al  Al6  1  0.67758460  0.83879230  0.25021314  1.0
  Al  Al7  1  0.32241440  0.16120770  0.74978686  1.0
  Al  Al8  1  0.83879330  0.16120770  0.74978686  1.0
  Al  Al9  1  0.83879130  0.67758460  0.74978686  1.0
  Re  Re10  1  0.00000000  0.00000000  0.50000000  1.0
  Tc  Tc11  1  0.00000000  0.00000000  0.00000000  1.0

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