Tb2Zn14Pd3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296517 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Tb2Zn14Pd3

MP-ID

mp-3296517

Elements

Sites

Density

8.5721

g/cm³

Volume

300.81

Å³

Cell a

6.7531

Cell b

6.7531

Cell c

6.7531

α Angle

82.56

β Angle

82.56

γ Angle

82.56

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
13.31	6.6520	1.9	(1,0,0)
17.74	4.9991	7.7	(1,1,0)
24.04	3.7016	17.8	(1,1,-1)
28.60	3.1215	47.2	(2,1,0)
29.58	3.0196	9.9	(2,1,1)
33.63	2.6652	18.7	(2,1,-1)
34.88	2.5722	46.5	(2,-1,-1)
35.93	2.4996	13.3	(2,0,2)
35.93	2.4996	6.6	(2,2,0)
36.14	2.4851	2.6	(2,2,1)
40.50	2.2276	100.0	(2,0,-2)
40.69	2.2173	72.6	(2,-1,2)
40.69	2.2173	71.6	(3,0,0)
41.27	2.1875	52.1	(2,2,2)
41.42	2.1799	21.1	(3,1,0)
41.61	2.1703	41.0	(3,1,1)
42.81	2.1123	1.0	(2,1,-2)
45.70	1.9851	36.9	(3,-1,1)
45.70	1.9851	18.5	(3,1,-1)
46.23	1.9636	4.4	(3,1,2)
46.23	1.9636	2.2	(3,2,1)
46.55	1.9511	2.0	(2,0,3)
46.55	1.9511	4.1	(3,2,0)
49.23	1.8508	3.8	(2,-2,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.42583

eV/atom

Energy/atom

-13.90387

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.9039

eV/atom

Volume/atom

15.83

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0024

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.737

Element Family

3d-TM

Solute Fraction

0.263

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7534

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.2641

J/mol·K

Ω Parameter

0.5007

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.983%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2807

smaller = more stable mixing

VEC

11.368

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.143

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6858

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.795

Family

Zn-based Alloy

Matrix Element

Zn · 0.737

Related Tasks

Related computation task IDs (1)

aaahfond

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296517

Reference Citation

The crystal structure and related material properties of Tb2Zn14Pd3 were obtained from the Materials Project database (MP-ID: mp-3296517, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Tb2Zn14Pd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75311269
_cell_length_b   6.75311271
_cell_length_c   6.75311338
_cell_angle_alpha   82.55637023
_cell_angle_beta   82.55637075
_cell_angle_gamma   82.55638533
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2Zn14Pd3
_chemical_formula_sum   'Tb2 Zn14 Pd3'
_cell_volume   300.80557668
_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  0.66549311  0.66549311  0.66549311  1.0
  Tb  Tb1  1  0.33450689  0.33450689  0.33450689  1.0
  Zn  Zn2  1  0.35116419  0.35116419  0.84179765  1.0
  Zn  Zn3  1  0.84179765  0.35116419  0.35116419  1.0
  Zn  Zn4  1  0.10062046  0.10062046  0.10062046  1.0
  Zn  Zn5  1  0.89937954  0.89937954  0.89937954  1.0
  Zn  Zn6  1  0.29645842  0.70354158  1.00000000  1.0
  Zn  Zn7  1  0.70354158  0.00000000  0.29645842  1.0
  Zn  Zn8  1  1.00000000  0.29645842  0.70354158  1.0
  Zn  Zn9  1  0.70354158  0.29645842  0.00000000  1.0
  Zn  Zn10  1  0.29645842  1.00000000  0.70354158  1.0
  Zn  Zn11  1  0.00000000  0.70354158  0.29645842  1.0
  Zn  Zn12  1  0.15820235  0.64883581  0.64883581  1.0
  Zn  Zn13  1  0.64883581  0.64883581  0.15820235  1.0
  Zn  Zn14  1  0.64883581  0.15820235  0.64883581  1.0
  Zn  Zn15  1  0.35116419  0.84179765  0.35116419  1.0
  Pd  Pd16  1  0.00000000  0.00000000  0.50000000  1.0
  Pd  Pd17  1  0.00000000  0.50000000  0.00000000  1.0
  Pd  Pd18  1  0.50000000  0.00000000  0.00000000  1.0

Get direct link