TbAl2(Cu2Au3)2

High-Entropy Materials HEA

MP-ID: mp-3247726 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

TbAl2(Cu2Au3)2

MP-ID

mp-3247726

Elements

Sites

Density

13.1614

g/cm³

Volume

208.03

Å³

Cell a

6.8715

Cell b

6.8715

Cell c

6.8715

α Angle

97.35

β Angle

98.57

γ Angle

136.30

Space Group

Immm

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
13.89	6.3775	2.3	(1,-1,0)
19.81	4.4824	19.6	(1,-1,1)
19.93	4.4555	2.5	(1,0,-1)
27.98	3.1888	4.7	(2,-2,0)
28.24	3.1600	29.2	(2,-1,0)
31.52	2.8383	20.4	(2,-2,1)
34.45	2.6036	100.0	(2,-1,-2)
34.77	2.5801	18.4	(1,-2,2)
35.09	2.5572	36.4	(1,1,-1)
39.73	2.2687	5.1	(2,-2,-2)
40.05	2.2514	51.1	(1,0,-3)
40.21	2.2429	7.7	(0,1,-3)
40.21	2.2429	23.2	(2,-3,1)
40.24	2.2412	23.4	(2,-2,2)
40.49	2.2278	4.6	(2,0,-2)
40.49	2.2278	4.6	(0,2,0)
40.62	2.2212	18.3	(0,2,-2)
40.62	2.2212	18.3	(2,0,0)
42.53	2.1258	10.3	(3,-3,0)
44.77	2.0242	16.7	(3,-3,-1)
44.86	2.0204	1.7	(2,-1,-3)
45.12	2.0094	6.2	(3,-3,1)
45.12	2.0094	6.2	(1,-1,3)
45.29	2.0022	13.5	(3,-2,1)

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Energy Properties

Formation Energy/atom

-0.41751

eV/atom

Energy/atom

-30.53963

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.5396

eV/atom

Volume/atom

16.00

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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 · 0.462

Element Family

5d-TM

Solute Fraction

0.538

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2048

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0167

J/mol·K

Ω Parameter

0.8731

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.539%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4641

smaller = more stable mixing

VEC

9.615

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.959

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8691

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcuio

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247726

Reference Citation

The crystal structure and related material properties of TbAl2(Cu2Au3)2 were obtained from the Materials Project database (MP-ID: mp-3247726, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_TbAl2(Cu2Au3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.87152754
_cell_length_b   6.87152762
_cell_length_c   6.87152773
_cell_angle_alpha   97.35395961
_cell_angle_beta   98.56847728
_cell_angle_gamma   136.30355804
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbAl2(Cu2Au3)2
_chemical_formula_sum   'Tb1 Al2 Cu4 Au6'
_cell_volume   208.03310777
_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  0.00000000  0.00000000  0.00000000  1.0
  Al  Al1  1  0.74584265  0.50000000  0.24584265  1.0
  Al  Al2  1  0.25415735  0.50000000  0.75415735  1.0
  Cu  Cu3  1  0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu4  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu5  1  0.50000000  0.00000000  0.00000000  1.0
  Cu  Cu6  1  0.00000000  0.50000000  0.00000000  1.0
  Au  Au7  1  1.00000000  0.34047792  0.34047792  1.0
  Au  Au8  1  0.00000000  0.65952208  0.65952208  1.0
  Au  Au9  1  0.66700719  0.00000000  0.66700719  1.0
  Au  Au10  1  0.33299281  1.00000000  0.33299281  1.0
  Au  Au11  1  0.50000000  0.32552438  0.82552438  1.0
  Au  Au12  1  0.50000000  0.67447562  0.17447562  1.0

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