Tb6IrAu7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294490 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

Tb6IrAu7

MP-ID

mp-3294490

Elements

Sites

Density

13.6162

g/cm³

Volume

307.87

Å³

Cell a

8.0275

Cell b

8.0275

Cell c

8.0275

α Angle

114.27

β Angle

114.27

γ Angle

114.27

Space Group

R-3

Point Group

-3

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
21.47	4.1379	2.0	(1,1,-1)
22.84	3.8929	3.6	(2,-1,-1)
25.25	3.5268	2.9	(2,0,-1)
31.46	2.8440	4.2	(1,1,0)
31.55	2.8354	29.7	(2,1,-2)
34.22	2.6204	4.8	(2,0,0)
34.22	2.6204	2.4	(0,2,0)
34.31	2.6137	8.9	(3,-1,-1)
35.22	2.5485	100.0	(3,-1,-2)
36.80	2.4425	34.4	(2,1,-1)
36.80	2.4425	64.3	(1,2,-1)
36.88	2.4370	22.0	(3,0,-2)
41.54	2.1738	5.3	(3,0,-1)
41.54	2.1738	10.6	(1,0,-3)
41.62	2.1700	1.2	(3,-2,-2)
43.83	2.0656	9.1	(3,1,-3)
45.88	1.9779	2.1	(3,1,-2)
45.88	1.9779	3.7	(2,-1,-3)
45.95	1.9750	1.1	(4,-2,-1)
45.95	1.9750	7.8	(4,-1,-2)
48.49	1.8775	1.9	(2,1,0)
48.69	1.8701	4.8	(4,-1,-3)
48.69	1.8701	2.4	(3,1,-4)
49.98	1.8247	6.8	(4,0,-3)

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Energy Properties

Formation Energy/atom

-0.98677

eV/atom

Energy/atom

-43.40196

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-43.4020

eV/atom

Volume/atom

21.99

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0012

μB

Mag. Ordering

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

Au · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8982

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4677

J/mol·K

Ω Parameter

3.2667

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.185%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6968

smaller = more stable mixing

VEC

10.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.571

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8176

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.652

Family

Au-rich Multi-Component

Matrix Element

Au · 0.500

Related Tasks

Related computation task IDs (1)

aaahflne

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294490

Reference Citation

The crystal structure and related material properties of Tb6IrAu7 were obtained from the Materials Project database (MP-ID: mp-3294490, 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_Tb6IrAu7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.02748165
_cell_length_b   8.02748121
_cell_length_c   8.02748123
_cell_angle_alpha   114.27064926
_cell_angle_beta   114.27064421
_cell_angle_gamma   114.27064793
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb6IrAu7
_chemical_formula_sum   'Tb6 Ir1 Au7'
_cell_volume   307.87460350
_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  0.73950979  0.61854874  0.99032871  1.0
  Tb  Tb1  1  0.99032871  0.73950979  0.61854874  1.0
  Tb  Tb2  1  0.61854874  0.99032871  0.73950979  1.0
  Tb  Tb3  1  0.26049021  0.38145126  0.00967129  1.0
  Tb  Tb4  1  0.00967129  0.26049021  0.38145126  1.0
  Tb  Tb5  1  0.38145126  0.00967129  0.26049021  1.0
  Ir  Ir6  1  0.00000000  0.00000000  0.00000000  1.0
  Au  Au7  1  0.56980053  0.23785379  0.07496877  1.0
  Au  Au8  1  0.07496877  0.56980053  0.23785379  1.0
  Au  Au9  1  0.23785379  0.07496877  0.56980053  1.0
  Au  Au10  1  0.43019947  0.76214621  0.92503123  1.0
  Au  Au11  1  0.92503123  0.43019947  0.76214621  1.0
  Au  Au12  1  0.76214621  0.92503123  0.43019947  1.0
  Au  Au13  1  0.50000000  0.50000000  0.50000000  1.0

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