Tb2Al6(GaIr)3

High-Entropy Materials HEA

MP-ID: mp-3295099 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Tb2Al6(GaIr)3

MP-ID

mp-3295099

Elements

Sites

Density

9.0660

g/cm³

Volume

463.60

Å³

Cell a

7.4843

Cell b

7.4843

Cell c

9.5339

α Angle

90.00

β Angle

90.00

γ Angle

119.76

Space Group

Cmcm

Point Group

mmm

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
13.63	6.4971	1.0	(1,0,-1,0)
13.68	6.4738	1.5	(1,-1,0,0)
16.51	5.3690	2.1	(1,0,-1,1)
18.61	4.7670	5.2	(0,0,0,2)
23.69	3.7556	27.0	(1,1,-2,0)
23.78	3.7421	52.5	(2,-1,-1,0)
25.49	3.4943	14.2	(1,1,-2,1)
25.57	3.4834	14.8	(2,-1,-1,1)
25.57	3.4834	14.8	(1,-2,1,1)
27.56	3.2369	3.6	(2,-2,0,0)
29.04	3.0750	10.9	(2,0,-2,1)
30.30	2.9501	49.7	(1,1,-2,2)
30.37	2.9435	100.0	(2,-1,-1,2)
33.38	2.6845	3.6	(2,0,-2,2)
33.46	2.6779	9.1	(2,-2,0,2)
36.55	2.4582	6.5	(2,1,-3,0)
36.71	2.4481	2.0	(3,-2,-1,0)
36.71	2.4481	2.0	(2,-3,1,0)
37.06	2.4260	17.2	(1,1,-2,3)
37.11	2.4223	35.3	(2,-1,-1,3)
37.74	2.3835	52.0	(0,0,0,4)
37.79	2.3804	3.9	(2,1,-3,1)
37.89	2.3746	16.3	(3,-1,-2,1)
37.95	2.3712	2.3	(3,-2,-1,1)

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Energy Properties

Formation Energy/atom

-0.91880

eV/atom

Energy/atom

-21.93679

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.9368

eV/atom

Volume/atom

16.56

Å³

c/a Ratio

1.2739

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

Al · 0.429

Element Family

PostTransition-Noble

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3013

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8191

J/mol·K

Ω Parameter

1.7853

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.996%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3332

smaller = more stable mixing

VEC

5.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.785

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9387

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmkp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295099

Reference Citation

The crystal structure and related material properties of Tb2Al6(GaIr)3 were obtained from the Materials Project database (MP-ID: mp-3295099, 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_Tb2Al6(GaIr)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.48431781
_cell_length_b   7.48431680
_cell_length_c   9.53393467
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.76156685
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2Al6(GaIr)3
_chemical_formula_sum   'Tb4 Al12 Ga6 Ir6'
_cell_volume   463.60234141
_cell_formula_units_Z   2
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  0.99812623  0.66941822  0.25000000  1.0
  Tb  Tb1  1  0.00187377  0.33058178  0.75000000  1.0
  Tb  Tb2  1  0.66941822  0.99812623  0.25000000  1.0
  Tb  Tb3  1  0.33058178  0.00187377  0.75000000  1.0
  Al  Al4  1  0.00322624  0.33414051  0.07078991  1.0
  Al  Al5  1  0.99677376  0.66585949  0.92921009  1.0
  Al  Al6  1  0.99677376  0.66585949  0.57078991  1.0
  Al  Al7  1  0.33414051  0.00322624  0.42921009  1.0
  Al  Al8  1  0.00322624  0.33414051  0.42921009  1.0
  Al  Al9  1  0.66585949  0.99677376  0.57078991  1.0
  Al  Al10  1  0.66585949  0.99677376  0.92921009  1.0
  Al  Al11  1  0.33414051  0.00322624  0.07078991  1.0
  Al  Al12  1  0.33559721  0.33559721  0.55803546  1.0
  Al  Al13  1  0.66440279  0.66440279  0.44196454  1.0
  Al  Al14  1  0.66440279  0.66440279  0.05803546  1.0
  Al  Al15  1  0.33559721  0.33559721  0.94196454  1.0
  Ga  Ga16  1  0.12862612  0.12862612  0.25000000  1.0
  Ga  Ga17  1  0.87137388  0.87137388  0.75000000  1.0
  Ga  Ga18  1  0.33709538  0.54544065  0.25000000  1.0
  Ga  Ga19  1  0.66290462  0.45455935  0.75000000  1.0
  Ga  Ga20  1  0.54544065  0.33709538  0.25000000  1.0
  Ga  Ga21  1  0.45455935  0.66290462  0.75000000  1.0
  Ir  Ir22  1  0.67155629  0.32844371  0.00000000  1.0
  Ir  Ir23  1  0.32844371  0.67155629  0.00000000  1.0
  Ir  Ir24  1  0.32844371  0.67155629  0.50000000  1.0
  Ir  Ir25  1  0.67155629  0.32844371  0.50000000  1.0
  Ir  Ir26  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir27  1  0.00000000  0.00000000  0.50000000  1.0

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