Tb2Zn14Au3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292482 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Tb2Zn14Au3

MP-ID

mp-3292482

Elements

Sites

Density

9.8835

g/cm³

Volume

306.53

Å³

Cell a

6.7927

Cell b

6.7927

Cell c

6.7927

α Angle

82.77

β Angle

82.77

γ Angle

82.77

Space Group

R3m

Point Group

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
13.22	6.6966	10.4	(1,0,0)
17.65	5.0242	5.4	(1,1,0)
19.77	4.4909	2.1	(1,0,-1)
20.24	4.3875	9.7	(1,1,1)
23.86	3.7298	21.5	(1,1,-1)
26.62	3.3483	30.3	(2,0,0)
28.44	3.1384	45.0	(2,1,0)
31.17	2.8693	10.0	(2,0,-1)
33.38	2.6843	11.3	(2,1,-1)
34.59	2.5928	18.4	(2,-1,-1)
35.74	2.5121	59.9	(2,2,0)
36.02	2.4936	2.4	(2,2,1)
40.16	2.2455	95.5	(2,0,-2)
40.41	2.2322	100.0	(3,0,0)
41.15	2.1938	38.6	(2,2,2)
41.17	2.1924	2.0	(3,1,0)
41.17	2.1924	4.1	(1,3,0)
41.42	2.1801	29.0	(3,1,1)
44.18	2.0500	1.4	(3,0,-1)
45.37	1.9989	20.8	(3,1,-1)
45.37	1.9989	41.6	(1,3,-1)
46.05	1.9712	2.3	(3,2,1)
46.05	1.9712	4.6	(2,3,1)
46.29	1.9612	4.4	(3,2,0)

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Energy Properties

Formation Energy/atom

-0.35465

eV/atom

Energy/atom

-18.19445

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.1945

eV/atom

Volume/atom

16.13

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0020

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

0.5351

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.985%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3874

smaller = more stable mixing

VEC

11.526

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.454

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)

aaahfiny

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292482

Reference Citation

The crystal structure and related material properties of Tb2Zn14Au3 were obtained from the Materials Project database (MP-ID: mp-3292482, 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_Tb2Zn14Au3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.79274128
_cell_length_b   6.79274081
_cell_length_c   6.79274096
_cell_angle_alpha   82.77260864
_cell_angle_beta   82.77260917
_cell_angle_gamma   82.77260938
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2Zn14Au3
_chemical_formula_sum   'Tb2 Zn14 Au3'
_cell_volume   306.53327422
_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  0.66170670  0.66170670  0.66170670  1.0
  Tb  Tb1  1  0.33440316  0.33440316  0.33440216  1.0
  Zn  Zn2  1  0.15065971  0.64977948  0.64977948  1.0
  Zn  Zn3  1  0.64978148  0.64978148  0.15065871  1.0
  Zn  Zn4  1  0.64977948  0.15065971  0.64977948  1.0
  Zn  Zn5  1  0.70858332  0.00033674  0.29291710  1.0
  Zn  Zn6  1  0.70858232  0.29291910  0.00033674  1.0
  Zn  Zn7  1  0.89971877  0.89971877  0.89971777  1.0
  Zn  Zn8  1  0.09728667  0.09728667  0.09728667  1.0
  Zn  Zn9  1  0.99472879  0.50679018  0.99472879  1.0
  Zn  Zn10  1  0.50679018  0.99472879  0.99472879  1.0
  Zn  Zn11  1  0.99472879  0.99472879  0.50679118  1.0
  Zn  Zn12  1  0.00033674  0.29291910  0.70858232  1.0
  Zn  Zn13  1  0.29291910  0.70858232  0.00033674  1.0
  Zn  Zn14  1  0.29291910  0.00033674  0.70858232  1.0
  Zn  Zn15  1  0.00033674  0.70858332  0.29291710  1.0
  Au  Au16  1  0.35645395  0.84383306  0.35645395  1.0
  Au  Au17  1  0.35645395  0.35645395  0.84383406  1.0
  Au  Au18  1  0.84383306  0.35645395  0.35645395  1.0

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