TbAlPd

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-3197 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

TbAlPd

MP-ID

mp-3197

Elements

Sites

Density

8.1374

g/cm³

Volume

178.96

Å³

Cell a

7.1401

Cell b

7.1401

Cell c

4.0534

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

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
14.32	6.1835	6.7	(1,0,-1,0)
14.32	6.1835	3.4	(0,1,-1,0)
21.93	4.0534	15.1	(0,0,0,1)
24.94	3.5700	30.8	(2,-1,-1,0)
26.29	3.3900	3.7	(1,0,-1,1)
28.88	3.0917	25.1	(2,0,-2,0)
33.45	2.6791	26.4	(2,-1,-1,1)
33.45	2.6791	52.9	(1,1,-2,1)
36.55	2.4583	100.0	(2,0,-2,1)
38.52	2.3371	22.8	(3,-1,-2,0)
43.93	2.0612	15.2	(3,0,-3,0)
43.93	2.0612	7.6	(0,3,-3,0)
44.71	2.0267	23.2	(0,0,0,2)
44.76	2.0247	7.3	(3,-1,-2,1)
44.76	2.0247	14.6	(2,1,-3,1)
47.19	1.9259	1.1	(1,0,-1,2)
51.17	1.7850	10.2	(4,-2,-2,0)
51.88	1.7625	8.4	(2,-1,-1,2)
53.43	1.7150	18.3	(4,-1,-3,0)
54.11	1.6950	8.8	(2,0,-2,2)
58.43	1.5794	24.4	(4,-1,-3,1)
60.46	1.5312	12.2	(3,-1,-2,2)
64.48	1.4451	14.3	(3,0,-3,2)
65.84	1.4186	1.4	(3,2,-5,0)

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Energy Properties

Formation Energy/atom

-0.91566

eV/atom

Energy/atom

-21.22199

eV/atom

Energy above Hull

0.0116

eV/atom

Uncorrected Energy

-21.2220

eV/atom

Volume/atom

19.88

Å³

c/a Ratio

0.5677

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

K_VRH

93.543

GPa

G_VRH

33.168

GPa

Young's Modulus E

88.987

GPa

Poisson Ratio ν

0.341

Pugh Ratio K/G

2.820

Vickers Hardness Est.

1.611

GPa

Ductility

Brittle

Anisotropy

0.702

Lame λ

71.431

GPa

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

0.6684

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.998%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4495

smaller = more stable mixing

VEC

7.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.000

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.422

Family

Tb-rich Multi-Component

Matrix Element

Tb · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.7020

Homogeneous Poisson ν

0.3410

Debye Temperature

323.5

Sound Velocity

2,267.3

m/s

Homogeneity

0.3410

Related Tasks

Related computation task IDs (5)

aaadmpbe aaadstjj aaaemlni aaaeutkm aaafdiur

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3197

Reference Citation

The crystal structure and related material properties of TbAlPd were obtained from the Materials Project database (MP-ID: mp-3197, 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_TbAlPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.14004824
_cell_length_b   7.14004788
_cell_length_c   4.05340965
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000165
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbAlPd
_chemical_formula_sum   'Tb3 Al3 Pd3'
_cell_volume   178.95893722
_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  -0.00000000  0.58279195  0.50000000  1.0
  Tb  Tb1  1  0.41720805  0.41720805  0.50000000  1.0
  Tb  Tb2  1  0.58279195  0.00000000  0.50000000  1.0
  Al  Al3  1  0.76559506  0.76559506  -0.00000000  1.0
  Al  Al4  1  0.23440494  0.00000000  0.00000000  1.0
  Al  Al5  1  0.00000000  0.23440494  -0.00000000  1.0
  Pd  Pd6  1  0.33333300  0.66666700  -0.00000000  1.0
  Pd  Pd7  1  0.66666700  0.33333300  0.00000000  1.0
  Pd  Pd8  1  -0.00000000  0.00000000  0.50000000  1.0

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