Tb3Y9(AlAu5)4

High-Entropy Materials HEA

MP-ID: mp-3292122 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Tb3Y9(AlAu5)4

MP-ID

mp-3292122

Elements

Sites

Density

11.8424

g/cm³

Volume

746.56

Å³

Cell a

8.4421

Cell b

8.4421

Cell c

13.3749

α Angle

90.00

β Angle

90.00

γ Angle

128.45

Space Group

Amm2

Point Group

mm2

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
13.40	6.6091	1.6	(1,-1,1)
14.95	5.9272	2.1	(1,0,1)
18.87	4.7018	5.3	(1,0,2)
21.30	4.1709	3.0	(2,-1,0)
22.33	3.9818	2.1	(2,-1,1)
23.13	3.8457	19.5	(1,-1,3)
23.40	3.8010	4.8	(2,-2,0)
24.08	3.6965	11.8	(1,0,3)
24.24	3.6713	36.0	(1,1,0)
25.16	3.5390	1.6	(2,-1,2)
26.66	3.3437	6.2	(0,0,4)
26.98	3.3045	8.7	(2,-2,2)
29.32	3.0458	11.0	(2,-1,3)
29.95	2.9839	3.4	(1,0,4)
31.85	2.8094	4.2	(3,-2,0)
32.57	2.7494	6.1	(3,-2,1)
33.75	2.6555	100.0	(2,0,3)
33.95	2.6407	36.0	(3,-1,0)
34.37	2.6089	8.7	(2,-1,4)
34.63	2.5901	3.0	(2,-3,2)
34.63	2.5901	3.0	(3,-2,2)
35.58	2.5233	10.7	(1,-1,5)
35.77	2.5106	68.1	(2,-2,4)
36.08	2.4897	56.1	(3,-3,1)

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Energy Properties

Formation Energy/atom

-0.93012

eV/atom

Energy/atom

-37.46149

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.4615

eV/atom

Volume/atom

20.74

Å³

c/a Ratio

1.5843

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0204

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Au · 0.556

Element Family

5d-TM

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1243

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3477

J/mol·K

Ω Parameter

0.2923

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.619%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6311

smaller = more stable mixing

VEC

7.944

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-45.794

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8110

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiac

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292122

Reference Citation

The crystal structure and related material properties of Tb3Y9(AlAu5)4 were obtained from the Materials Project database (MP-ID: mp-3292122, 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_Tb3Y9(AlAu5)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.44207049
_cell_length_b   8.44207070
_cell_length_c   13.37485971
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   128.44502292
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3Y9(AlAu5)4
_chemical_formula_sum   'Tb3 Y9 Al4 Au20'
_cell_volume   746.55655210
_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  0.07195586  0.92804414  0.75000000  1.0
  Tb  Tb1  1  0.32025085  0.67974915  0.25000000  1.0
  Tb  Tb2  1  0.68006436  0.31993564  0.75000000  1.0
  Y  Y3  1  0.92739734  0.07260266  0.25000000  1.0
  Y  Y4  1  0.63127382  0.36872618  0.46567066  1.0
  Y  Y5  1  0.36877748  0.63122252  0.53426602  1.0
  Y  Y6  1  0.63127382  0.36872618  0.03432934  1.0
  Y  Y7  1  0.36877748  0.63122252  0.96573398  1.0
  Y  Y8  1  0.88245487  0.11754513  0.95061594  1.0
  Y  Y9  1  0.11745495  0.88254505  0.04966646  1.0
  Y  Y10  1  0.88245487  0.11754513  0.54938406  1.0
  Y  Y11  1  0.11745495  0.88254505  0.45033354  1.0
  Al  Al12  1  0.72030418  0.27969582  0.25000000  1.0
  Al  Al13  1  0.27957717  0.72042283  0.75000000  1.0
  Al  Al14  1  0.53265092  0.46734908  0.25000000  1.0
  Al  Al15  1  0.46744616  0.53255384  0.75000000  1.0
  Au  Au16  1  0.32292581  0.06844303  0.25000000  1.0
  Au  Au17  1  0.06850152  0.32281926  0.75000000  1.0
  Au  Au18  1  0.67718074  0.93149848  0.75000000  1.0
  Au  Au19  1  0.93155697  0.67707419  0.25000000  1.0
  Au  Au20  1  0.57376274  0.00573599  0.39673651  1.0
  Au  Au21  1  0.00590612  0.57388853  0.60307870  1.0
  Au  Au22  1  0.57376274  0.00573599  0.10326349  1.0
  Au  Au23  1  0.00590612  0.57388853  0.89692130  1.0
  Au  Au24  1  0.42611147  0.99409388  0.60307870  1.0
  Au  Au25  1  0.99426401  0.42623726  0.39673651  1.0
  Au  Au26  1  0.42611147  0.99409388  0.89692130  1.0
  Au  Au27  1  0.99426401  0.42623726  0.10326349  1.0
  Au  Au28  1  0.68395866  0.73942907  0.39431700  1.0
  Au  Au29  1  0.73954369  0.68398568  0.60554218  1.0
  Au  Au30  1  0.68395866  0.73942907  0.10568300  1.0
  Au  Au31  1  0.73954369  0.68398568  0.89445782  1.0
  Au  Au32  1  0.31601432  0.26045631  0.60554218  1.0
  Au  Au33  1  0.26057093  0.31604134  0.39431700  1.0
  Au  Au34  1  0.31601432  0.26045631  0.89445782  1.0
  Au  Au35  1  0.26057093  0.31604134  0.10568300  1.0

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