TbAlCu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079357 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

TbAlCu

MP-ID

mp-1079357

Elements

Sites

Density

7.2680

g/cm³

Volume

170.98

Å³

Cell a

7.0203

Cell b

7.0203

Cell c

4.0059

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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
14.57	6.0798	13.1	(1,0,-1,0)
22.19	4.0059	28.0	(0,0,0,1)
25.37	3.5102	12.5	(1,1,-2,0)
25.37	3.5102	24.9	(2,-1,-1,0)
29.38	3.0399	22.1	(2,0,-2,0)
29.38	3.0399	11.1	(2,-2,0,0)
33.96	2.6400	34.1	(1,1,-2,1)
33.96	2.6400	68.1	(2,-1,-1,1)
37.13	2.4216	100.0	(2,0,-2,1)
39.20	2.2979	10.5	(2,1,-3,0)
39.20	2.2979	21.0	(3,-1,-2,0)
44.72	2.0266	12.9	(3,0,-3,0)
44.72	2.0266	6.5	(3,-3,0,0)
45.27	2.0029	24.5	(0,0,0,2)
45.51	1.9933	12.7	(3,-1,-2,1)
45.51	1.9933	6.4	(3,-2,-1,1)
47.81	1.9024	1.4	(1,0,-1,2)
50.47	1.8084	1.0	(3,0,-3,1)
52.11	1.7551	2.4	(2,2,-4,0)
52.11	1.7551	4.8	(4,-2,-2,0)
52.61	1.7397	10.5	(2,-1,-1,2)
54.41	1.6862	8.3	(3,1,-4,0)
54.41	1.6862	8.3	(4,-1,-3,0)
54.41	1.6862	8.3	(4,-3,-1,0)

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Energy Properties

Formation Energy/atom

-0.49284

eV/atom

Energy/atom

-16.76128

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.7613

eV/atom

Volume/atom

19.00

Å³

c/a Ratio

0.5706

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

26.8570

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.185%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3307

smaller = more stable mixing

VEC

7.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.444

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Tb-rich Multi-Component

Matrix Element

Tb · 0.333

Related Tasks

Related computation task IDs (5)

aaadnbpg aaadswfy aaaelysy aaaeuath aaafiwef

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079357

Reference Citation

The crystal structure and related material properties of TbAlCu were obtained from the Materials Project database (MP-ID: mp-1079357, 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_TbAlCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.02032142
_cell_length_b   7.02032142
_cell_length_c   4.00588808
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998469
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbAlCu
_chemical_formula_sum   'Tb3 Al3 Cu3'
_cell_volume   170.97928729
_cell_formula_units_Z   3
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  0.41491317  0.41491317  0.50000000  1.0
  Tb  Tb1  1  0.58508683  0.00000000  0.50000000  1.0
  Tb  Tb2  1  0.00000000  0.58508683  0.50000000  1.0
  Al  Al3  1  0.76755311  0.76755311  0.00000000  1.0
  Al  Al4  1  0.23244689  -0.00000000  -0.00000000  1.0
  Al  Al5  1  -0.00000000  0.23244689  -0.00000000  1.0
  Cu  Cu6  1  0.66666700  0.33333300  -0.00000000  1.0
  Cu  Cu7  1  0.33333300  0.66666700  -0.00000000  1.0
  Cu  Cu8  1  -0.00000000  -0.00000000  0.50000000  1.0

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