TbZnPd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079386 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

TbZnPd

MP-ID

mp-1079386

Elements

Sites

Density

9.3696

g/cm³

Volume

175.85

Å³

Cell a

7.2532

Cell b

7.2532

Cell c

3.8598

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
14.10	6.2815	1.4	(1,0,-1,0)
23.04	3.8598	3.8	(0,0,0,1)
24.55	3.6266	16.5	(2,-1,-1,0)
27.12	3.2885	1.3	(1,0,-1,1)
28.42	3.1407	12.6	(2,0,-2,0)
33.92	2.6430	36.9	(1,1,-2,1)
33.92	2.6430	73.9	(2,-1,-1,1)
36.90	2.4361	100.0	(2,0,-2,1)
37.90	2.3742	41.0	(3,-1,-2,0)
43.21	2.0938	39.7	(3,0,-3,0)
44.82	2.0222	8.3	(2,1,-3,1)
44.82	2.0222	16.6	(3,-1,-2,1)
47.09	1.9299	27.1	(0,0,0,2)
50.32	1.8133	6.5	(4,-2,-2,0)
52.53	1.7422	16.3	(4,-1,-3,0)
53.81	1.7037	4.0	(2,-1,-1,2)
55.92	1.6443	3.9	(2,0,-2,2)
56.03	1.6412	3.4	(4,-2,-2,1)
58.09	1.5879	21.8	(4,-1,-3,1)
61.97	1.4975	18.9	(3,-1,-2,2)
64.68	1.4411	2.9	(5,-2,-3,0)
65.81	1.4191	22.2	(3,0,-3,2)
68.45	1.3707	3.2	(5,-1,-4,0)
68.45	1.3707	1.6	(5,-4,-1,0)

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Energy Properties

Formation Energy/atom

-0.74962

eV/atom

Energy/atom

-4.44212

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.8059

eV/atom

Volume/atom

19.54

Å³

c/a Ratio

0.5321

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

1.0895

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.552%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4491

smaller = more stable mixing

VEC

10.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.596

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)

aaadnepi aaadsndv aaaemcbr aaaeualp aaafivvt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079386

Reference Citation

The crystal structure and related material properties of TbZnPd were obtained from the Materials Project database (MP-ID: mp-1079386, 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_TbZnPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.25322479
_cell_length_b   7.25322479
_cell_length_c   3.85975873
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999662
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbZnPd
_chemical_formula_sum   'Tb3 Zn3 Pd3'
_cell_volume   175.85433516
_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  0.40444840  0.00000000  1.0
  Tb  Tb1  1  0.59555160  0.59555160  -0.00000000  1.0
  Tb  Tb2  1  0.40444840  -0.00000000  -0.00000000  1.0
  Zn  Zn3  1  0.00000000  0.75088562  0.50000000  1.0
  Zn  Zn4  1  0.24911438  0.24911438  0.50000000  1.0
  Zn  Zn5  1  0.75088562  0.00000000  0.50000000  1.0
  Pd  Pd6  1  -0.00000000  -0.00000000  0.00000000  1.0
  Pd  Pd7  1  0.33333300  0.66666700  0.50000000  1.0
  Pd  Pd8  1  0.66666700  0.33333300  0.50000000  1.0

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