Tb6Sn6Ir5Au

High-Entropy Materials HEA

MP-ID: mp-3294657 · Space group: P-6 (#174)

Materials Project API

Basic Information

Formula

Tb6Sn6Ir5Au

MP-ID

mp-3294657

Elements

Sites

Density

12.1383

g/cm³

Volume

386.31

Å³

Cell a

7.5192

Cell b

7.5192

Cell c

7.8898

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6

Point Group

-6

Crystal System

Hexagonal

Bravais Lattice

Stability

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
23.67	3.7596	4.9	(2,-1,-1,0)
23.67	3.7596	9.7	(1,1,-2,0)
26.42	3.3740	10.3	(1,0,-1,2)
27.39	3.2559	3.8	(2,0,-2,0)
32.91	2.7216	56.0	(2,-1,-1,2)
32.91	2.7216	28.0	(1,-2,1,2)
35.76	2.5111	100.0	(2,0,-2,2)
36.51	2.4612	34.7	(3,-1,-2,0)
41.61	2.1706	33.4	(3,0,-3,0)
41.61	2.1706	16.7	(0,3,-3,0)
43.33	2.0881	41.2	(3,-1,-2,2)
46.01	1.9724	27.4	(0,0,0,4)
47.83	1.9017	1.2	(3,0,-3,2)
48.42	1.8798	2.6	(4,-2,-2,0)
48.42	1.8798	5.3	(2,2,-4,0)
50.54	1.8061	9.0	(4,-1,-3,0)
52.38	1.7467	3.5	(2,-1,-1,4)
54.04	1.6970	2.9	(4,-2,-2,2)
54.38	1.6870	1.1	(2,0,-2,4)
56.00	1.6421	9.9	(4,-1,-3,2)
56.53	1.6280	1.3	(4,-4,0,0)
60.12	1.5392	16.5	(3,-1,-2,4)
62.13	1.4939	1.3	(5,-2,-3,0)
62.13	1.4939	1.2	(3,-5,2,0)

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Energy Properties

Formation Energy/atom

-0.96252

eV/atom

Energy/atom

-36.97460

eV/atom

Energy above Hull

0.0004

eV/atom

Uncorrected Energy

-36.9746

eV/atom

Volume/atom

21.46

Å³

c/a Ratio

1.0493

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

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

Tb · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2488

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3825

J/mol·K

Ω Parameter

19.9622

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.142%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4959

smaller = more stable mixing

VEC

7.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.804

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9008

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfltp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294657

Reference Citation

The crystal structure and related material properties of Tb6Sn6Ir5Au were obtained from the Materials Project database (MP-ID: mp-3294657, 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_Tb6Sn6Ir5Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.51917320
_cell_length_b   7.51917255
_cell_length_c   7.88976055
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999974
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb6Sn6Ir5Au
_chemical_formula_sum   'Tb6 Sn6 Ir5 Au1'
_cell_volume   386.30879461
_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  0.40082487  0.99201473  0.24373271  1.0
  Tb  Tb1  1  0.59097542  0.59950894  0.75628487  1.0
  Tb  Tb2  1  0.59119186  0.59917513  0.24373271  1.0
  Tb  Tb3  1  0.00798527  0.40880814  0.24373271  1.0
  Tb  Tb4  1  0.00853252  0.40902458  0.75628487  1.0
  Tb  Tb5  1  0.40049106  0.99146748  0.75628487  1.0
  Sn  Sn6  1  0.25140734  0.26009209  0.49990180  1.0
  Sn  Sn7  1  0.26089296  0.25667461  0.99997989  1.0
  Sn  Sn8  1  0.74332539  0.00421835  0.99997989  1.0
  Sn  Sn9  1  0.00868475  0.74859266  0.49990180  1.0
  Sn  Sn10  1  0.73990791  0.99131525  0.49990180  1.0
  Sn  Sn11  1  0.99578165  0.73910704  0.99997989  1.0
  Ir  Ir12  1  0.66666700  0.33333300  0.99961596  1.0
  Ir  Ir13  1  0.33333300  0.66666700  0.00047670  1.0
  Ir  Ir14  1  0.33333300  0.66666700  0.49950135  1.0
  Ir  Ir15  1  0.00000000  0.00000000  0.75072671  1.0
  Ir  Ir16  1  0.00000000  0.00000000  0.24909769  1.0
  Au  Au17  1  0.66666700  0.33333300  0.50088679  1.0

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